# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrFe2Ni # 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 2024-11-27 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 5.394059830e+03 5.394059830e+03 1.00 4.887844650e+03 4.887844650e+03 1.02 4.434360423e+03 4.434360423e+03 1.04 4.030615276e+03 4.030615276e+03 1.06 3.671919480e+03 3.671919480e+03 1.08 3.352198833e+03 3.352198833e+03 1.10 3.063725482e+03 3.063725482e+03 1.12 2.799109286e+03 2.799109286e+03 1.14 2.555658781e+03 2.555658781e+03 1.16 2.331251642e+03 2.331251642e+03 1.18 2.123761546e+03 2.123761546e+03 1.20 1.931264025e+03 1.931264025e+03 1.22 1.752210244e+03 1.752210244e+03 1.24 1.585349456e+03 1.585349456e+03 1.26 1.429518094e+03 1.429518094e+03 1.28 1.283648959e+03 1.283648959e+03 1.30 1.146741126e+03 1.146741126e+03 1.32 1.017844363e+03 1.017844363e+03 1.34 8.960713703e+02 8.960713703e+02 1.36 7.816472146e+02 7.816472146e+02 1.38 6.813288276e+02 6.813288276e+02 1.40 5.943780230e+02 5.943780230e+02 1.42 5.188335118e+02 5.188335118e+02 1.44 4.530985431e+02 4.530985431e+02 1.46 3.958203280e+02 3.958203280e+02 1.48 3.458411900e+02 3.458411900e+02 1.50 3.021682255e+02 3.021682255e+02 1.52 2.639713886e+02 2.639713886e+02 1.54 2.305524289e+02 2.305524289e+02 1.56 2.013097833e+02 2.013097833e+02 1.58 1.757267663e+02 1.757267663e+02 1.60 1.533646224e+02 1.533646224e+02 1.62 1.338362981e+02 1.338362981e+02 1.64 1.167974058e+02 1.167974058e+02 1.66 1.019489430e+02 1.019489430e+02 1.68 8.902696355e+01 8.902696355e+01 1.70 7.779406227e+01 7.779406227e+01 1.72 6.803727541e+01 6.803727541e+01 1.74 5.956585550e+01 5.956585550e+01 1.76 5.221099083e+01 5.221099083e+01 1.78 4.582241754e+01 4.582241754e+01 1.80 4.026559858e+01 4.026559858e+01 1.82 3.542241971e+01 3.542241971e+01 1.84 3.118941875e+01 3.118941875e+01 1.86 2.747240712e+01 2.747240712e+01 1.88 2.418814081e+01 2.418814081e+01 1.90 2.126569686e+01 2.126569686e+01 1.92 1.864353655e+01 1.864353655e+01 1.94 1.626863649e+01 1.626863649e+01 1.96 1.409709403e+01 1.409709403e+01 1.98 1.209434187e+01 1.209434187e+01 2.00 1.023777677e+01 1.023777677e+01 2.02 8.518517481e+00 8.518517481e+00 2.04 6.933629038e+00 6.933629038e+00 2.06 5.481161606e+00 5.481161606e+00 2.08 4.159271195e+00 4.159271195e+00 2.10 2.965296962e+00 2.965296962e+00 2.12 1.895219640e+00 1.895219640e+00 2.14 9.490934857e-01 9.490934857e-01 2.16 1.277501888e-01 1.277501888e-01 2.18 -5.779213597e-01 -5.779213597e-01 2.20 -1.184564860e+00 -1.184564860e+00 2.22 -1.707886777e+00 -1.707886777e+00 2.24 -2.163271133e+00 -2.163271133e+00 2.26 -2.564408038e+00 -2.564408038e+00 2.28 -2.915264943e+00 -2.915264943e+00 2.30 -3.216045201e+00 -3.216045201e+00 2.32 -3.467653241e+00 -3.467653241e+00 2.34 -3.674103825e+00 -3.674103825e+00 2.36 -3.840002115e+00 -3.840002115e+00 2.38 -3.969301554e+00 -3.969301554e+00 2.40 -4.065536885e+00 -4.065536885e+00 2.42 -4.132289495e+00 -4.132289495e+00 2.44 -4.173343435e+00 -4.173343435e+00 2.46 -4.192595143e+00 -4.192595143e+00 2.48 -4.193965737e+00 -4.193965737e+00 2.50 -4.181343599e+00 -4.181343599e+00 2.52 -4.158200898e+00 -4.158200898e+00 2.54 -4.126646841e+00 -4.126646841e+00 2.56 -4.088642836e+00 -4.088642836e+00 2.58 -4.046146857e+00 -4.046146857e+00 2.60 -4.001103860e+00 -4.001103860e+00 2.62 -3.955512383e+00 -3.955512383e+00 2.64 -3.910938256e+00 -3.910938256e+00 2.66 -3.867727948e+00 -3.867727948e+00 2.68 -3.825782377e+00 -3.825782377e+00 2.70 -3.784875497e+00 -3.784875497e+00 2.72 -3.744772164e+00 -3.744772164e+00 2.74 -3.705236348e+00 -3.705236348e+00 2.76 -3.666031041e+00 -3.666031041e+00 2.78 -3.626917203e+00 -3.626917203e+00 2.80 -3.587654248e+00 -3.587654248e+00 2.82 -3.548000457e+00 -3.548000457e+00 2.84 -3.507713319e+00 -3.507713319e+00 2.86 -3.466549861e+00 -3.466549861e+00 2.88 -3.424339777e+00 -3.424339777e+00 2.90 -3.381115860e+00 -3.381115860e+00 2.92 -3.336918858e+00 -3.336918858e+00 2.94 -3.291760307e+00 -3.291760307e+00 2.96 -3.245646402e+00 -3.245646402e+00 2.98 -3.198583293e+00 -3.198583293e+00 3.00 -3.150571990e+00 -3.150571990e+00 3.02 -3.101563970e+00 -3.101563970e+00 3.04 -3.051482346e+00 -3.051482346e+00 3.06 -3.000249336e+00 -3.000249336e+00 3.08 -2.947786366e+00 -2.947786366e+00 3.10 -2.894012115e+00 -2.894012115e+00 3.12 -2.838858522e+00 -2.838858522e+00 3.14 -2.782422163e+00 -2.782422163e+00 3.16 -2.724868882e+00 -2.724868882e+00 3.18 -2.666372253e+00 -2.666372253e+00 3.20 -2.607117092e+00 -2.607117092e+00 3.22 -2.547304191e+00 -2.547304191e+00 3.24 -2.487135663e+00 -2.487135663e+00 3.26 -2.426813801e+00 -2.426813801e+00 3.28 -2.366541011e+00 -2.366541011e+00 3.30 -2.306519746e+00 -2.306519746e+00 3.32 -2.246952438e+00 -2.246952438e+00 3.34 -2.187992305e+00 -2.187992305e+00 3.36 -2.129494707e+00 -2.129494707e+00 3.38 -2.071252022e+00 -2.071252022e+00 3.40 -2.013228461e+00 -2.013228461e+00 3.42 -1.955415899e+00 -1.955415899e+00 3.44 -1.897805724e+00 -1.897805724e+00 3.46 -1.840388749e+00 -1.840388749e+00 3.48 -1.783155121e+00 -1.783155121e+00 3.50 -1.726094224e+00 -1.726094224e+00 3.52 -1.669194577e+00 -1.669194577e+00 3.54 -1.612443719e+00 -1.612443719e+00 3.56 -1.555831822e+00 -1.555831822e+00 3.58 -1.499450112e+00 -1.499450112e+00 3.60 -1.443502055e+00 -1.443502055e+00 3.62 -1.388197941e+00 -1.388197941e+00 3.64 -1.333749239e+00 -1.333749239e+00 3.66 -1.280368656e+00 -1.280368656e+00 3.68 -1.228270173e+00 -1.228270173e+00 3.70 -1.177669071e+00 -1.177669071e+00 3.72 -1.128782089e+00 -1.128782089e+00 3.74 -1.081818899e+00 -1.081818899e+00 3.76 -1.036846909e+00 -1.036846909e+00 3.78 -9.938160364e-01 -9.938160364e-01 3.80 -9.526741718e-01 -9.526741718e-01 3.82 -9.133706482e-01 -9.133706482e-01 3.84 -8.758552275e-01 -8.758552275e-01 3.86 -8.400798956e-01 -8.400798956e-01 3.88 -8.060016687e-01 -8.060016687e-01 3.90 -7.735578592e-01 -7.735578592e-01 3.92 -7.426639526e-01 -7.426639526e-01 3.94 -7.131346921e-01 -7.131346921e-01 3.96 -6.854595162e-01 -6.854595162e-01 3.98 -6.601618512e-01 -6.601618512e-01 4.00 -6.364904880e-01 -6.364904880e-01 4.02 -6.135686839e-01 -6.135686839e-01 4.04 -5.903185380e-01 -5.903185380e-01 4.06 -5.660631623e-01 -5.660631623e-01 4.08 -5.411023738e-01 -5.411023738e-01 4.10 -5.158607771e-01 -5.158607771e-01 4.12 -4.905067496e-01 -4.905067496e-01 4.14 -4.657295093e-01 -4.657295093e-01 4.16 -4.420792365e-01 -4.420792365e-01 4.18 -4.198496664e-01 -4.198496664e-01 4.20 -3.991586594e-01 -3.991586594e-01 4.22 -3.800084120e-01 -3.800084120e-01 4.24 -3.623293433e-01 -3.623293433e-01 4.26 -3.460109443e-01 -3.460109443e-01 4.28 -3.309224564e-01 -3.309224564e-01 4.30 -3.169262879e-01 -3.169262879e-01 4.32 -3.038862722e-01 -3.038862722e-01 4.34 -2.916703940e-01 -2.916703940e-01 4.36 -2.801529182e-01 -2.801529182e-01 4.38 -2.692149457e-01 -2.692149457e-01 4.40 -2.587401516e-01 -2.587401516e-01 4.42 -2.486196123e-01 -2.486196123e-01 4.44 -2.387566552e-01 -2.387566552e-01 4.46 -2.291026998e-01 -2.291026998e-01 4.48 -2.196040518e-01 -2.196040518e-01 4.50 -2.102245658e-01 -2.102245658e-01 4.52 -2.009453937e-01 -2.009453937e-01 4.54 -1.917628636e-01 -1.917628636e-01 4.56 -1.827163055e-01 -1.827163055e-01 4.58 -1.735889151e-01 -1.735889151e-01 4.60 -1.644843100e-01 -1.644843100e-01 4.62 -1.558470519e-01 -1.558470519e-01 4.64 -1.479981526e-01 -1.479981526e-01 4.66 -1.411712744e-01 -1.411712744e-01 4.68 -1.343014599e-01 -1.343014599e-01 4.70 -1.265310671e-01 -1.265310671e-01 4.72 -1.174557516e-01 -1.174557516e-01 4.74 -1.069954895e-01 -1.069954895e-01 4.76 -9.524102322e-02 -9.524102322e-02 4.78 -8.294058187e-02 -8.294058187e-02 4.80 -7.087803783e-02 -7.087803783e-02 4.82 -5.954795711e-02 -5.954795711e-02 4.84 -4.923467529e-02 -4.923467529e-02 4.86 -4.007398160e-02 -4.007398160e-02 4.88 -3.210035169e-02 -3.210035169e-02 4.90 -2.528232337e-02 -2.528232337e-02 4.92 -1.954828546e-02 -1.954828546e-02 4.94 -1.480464732e-02 -1.480464732e-02 4.96 -1.094807625e-02 -1.094807625e-02 4.98 -7.873230847e-03 -7.873230847e-03 5.00 -5.477181424e-03 -5.477181424e-03 5.02 -3.661493392e-03 -3.661493392e-03 5.04 -2.332755876e-03 -2.332755876e-03 5.06 -1.402166257e-03 -1.402166257e-03 5.08 -7.846313334e-04 -7.846313334e-04 5.10 -3.977176394e-04 -3.977176394e-04 5.12 -1.676800592e-04 -1.676800592e-04 5.14 -4.966663138e-05 -4.966663138e-05 5.16 -6.207574866e-06 -6.207574866e-06 5.18 8.127579926e-12 8.127579926e-12 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 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