# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Chenoweth-K-van-Duin-A-C-T-Goddard-W-A--C-H-O # implementation = 2008--Chenoweth-K--C-H-O--LAMMPS--ipr1 # composition = C2HO # 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 nan nan 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 nan nan 1.50 nan nan 1.52 nan nan 1.54 nan nan 1.56 nan nan 1.58 nan nan 1.60 nan nan 1.62 nan nan 1.64 nan nan 1.66 nan nan 1.68 2.962872038e+01 2.962872039e+01 1.70 2.311629677e+01 2.311629676e+01 1.72 2.029324765e+01 2.029324765e+01 1.74 3.229204266e+01 3.229204266e+01 1.76 3.964406895e+01 3.964406895e+01 1.78 4.237249115e+01 4.237249114e+01 1.80 4.117134537e+01 4.117134537e+01 1.82 9.335739117e+01 9.335739117e+01 1.84 8.605309424e+01 8.605309424e+01 1.86 7.617866875e+01 7.617866875e+01 1.88 6.458368815e+01 6.458368815e+01 1.90 5.211487019e+01 5.211487018e+01 1.92 3.952189415e+01 3.952189415e+01 1.94 2.707943086e+01 2.707943086e+01 1.96 1.902363578e+01 1.902363578e+01 1.98 1.133549052e+01 1.133549052e+01 2.00 4.454904501e+00 4.454904500e+00 2.02 -2.909341490e+00 -2.909341490e+00 2.04 -6.096047800e+00 -6.096047801e+00 2.06 -1.115727874e+01 -1.115727874e+01 2.08 -1.782037617e+01 -1.782037617e+01 2.10 -1.629391566e+01 -1.629391566e+01 2.12 -1.482490175e+01 -1.482490175e+01 2.14 -1.343281533e+01 -1.343281533e+01 2.16 -1.127575555e+01 -1.127575555e+01 2.18 -1.026591494e+01 -1.026591494e+01 2.20 -9.309454217e+00 -9.309454217e+00 2.22 -8.410579338e+00 -8.410579338e+00 2.24 -7.574009874e+00 -7.574009874e+00 2.26 -6.800409375e+00 -6.800409376e+00 2.28 -6.094773238e+00 -6.094773238e+00 2.30 -5.445395296e+00 -5.445395295e+00 2.32 -4.919666758e+00 -4.919666758e+00 2.34 -4.500485374e+00 -4.500485374e+00 2.36 -4.127290633e+00 -4.127290633e+00 2.38 -3.801367633e+00 -3.801367633e+00 2.40 -3.524506973e+00 -3.524506973e+00 2.42 -3.296516039e+00 -3.296516039e+00 2.44 -3.115579702e+00 -3.115579702e+00 2.46 -2.978625389e+00 -2.978625389e+00 2.48 -2.881680443e+00 -2.881680443e+00 2.50 -2.820205788e+00 -2.820205788e+00 2.52 -2.789388692e+00 -2.789388692e+00 2.54 -2.782093063e+00 -2.782093063e+00 2.56 -2.796428600e+00 -2.796428600e+00 2.58 -2.828754753e+00 -2.828754753e+00 2.60 -2.874642223e+00 -2.874642223e+00 2.62 -2.930361751e+00 -2.930361751e+00 2.64 -2.992851322e+00 -2.992851322e+00 2.66 -3.100131971e+00 -3.100131971e+00 2.68 -3.220726585e+00 -3.220726585e+00 2.70 -3.330839777e+00 -3.330839777e+00 2.72 -3.431174056e+00 -3.431174056e+00 2.74 -3.522378681e+00 -3.522378681e+00 2.76 -3.605053466e+00 -3.605053466e+00 2.78 -3.679760523e+00 -3.679760523e+00 2.80 -3.747034428e+00 -3.747034428e+00 2.82 -3.807384857e+00 -3.807384857e+00 2.84 -3.861298506e+00 -3.861298506e+00 2.86 -3.909240887e+00 -3.909240887e+00 2.88 -3.951658009e+00 -3.951658009e+00 2.90 -3.988977892e+00 -3.988977892e+00 2.92 -4.021609274e+00 -4.021609274e+00 2.94 -4.049937286e+00 -4.049937286e+00 2.96 -4.074322509e+00 -4.074322509e+00 2.98 -4.095099511e+00 -4.095099511e+00 3.00 -4.112577577e+00 -4.112577577e+00 3.02 -4.127042105e+00 -4.127042105e+00 3.04 -4.138755925e+00 -4.138755925e+00 3.06 -4.147960510e+00 -4.147960510e+00 3.08 -4.154877239e+00 -4.154877239e+00 3.10 -4.159710425e+00 -4.159710425e+00 3.12 -4.162650671e+00 -4.162650671e+00 3.14 -4.163876000e+00 -4.163876000e+00 3.16 -4.163552627e+00 -4.163552627e+00 3.18 -4.161835671e+00 -4.161835671e+00 3.20 -4.158869809e+00 -4.158869809e+00 3.22 -4.154789886e+00 -4.154789886e+00 3.24 -4.149721458e+00 -4.149721458e+00 3.26 -4.143781306e+00 -4.143781306e+00 3.28 -4.137077896e+00 -4.137077896e+00 3.30 -4.129711798e+00 -4.129711798e+00 3.32 -4.121776072e+00 -4.121776072e+00 3.34 -4.113356612e+00 -4.113356612e+00 3.36 -4.104532261e+00 -4.104532261e+00 3.38 -4.095374178e+00 -4.095374178e+00 3.40 -4.085945684e+00 -4.085945684e+00 3.42 -4.076302530e+00 -4.076302530e+00 3.44 -4.066493143e+00 -4.066493143e+00 3.46 -4.056558846e+00 -4.056558846e+00 3.48 -4.046534048e+00 -4.046534048e+00 3.50 -4.036446408e+00 -4.036446408e+00 3.52 -4.026316975e+00 -4.026316975e+00 3.54 -4.016160303e+00 -4.016160303e+00 3.56 -4.005984982e+00 -4.005984982e+00 3.58 -3.995796356e+00 -3.995796356e+00 3.60 -3.985598302e+00 -3.985598302e+00 3.62 -3.975393515e+00 -3.975393515e+00 3.64 -3.965183727e+00 -3.965183727e+00 3.66 -3.954969920e+00 -3.954969920e+00 3.68 -3.944752549e+00 -3.944752549e+00 3.70 -3.934531755e+00 -3.934531755e+00 3.72 -3.924307576e+00 -3.924307576e+00 3.74 -3.914080162e+00 -3.914080162e+00 3.76 -3.903849974e+00 -3.903849974e+00 3.78 -3.893617983e+00 -3.893617983e+00 3.80 -3.883385859e+00 -3.883385859e+00 3.82 -3.873156154e+00 -3.873156154e+00 3.84 -3.862932467e+00 -3.862932467e+00 3.86 -3.852719609e+00 -3.852719609e+00 3.88 -3.842523749e+00 -3.842523749e+00 3.90 -3.832352257e+00 -3.832352257e+00 3.92 -3.822212550e+00 -3.822212550e+00 3.94 -3.812111577e+00 -3.812111577e+00 3.96 -3.802055849e+00 -3.802055849e+00 3.98 -3.792051495e+00 -3.792051495e+00 4.00 -3.782104252e+00 -3.782104252e+00 4.02 -3.772219247e+00 -3.772219247e+00 4.04 -3.762400901e+00 -3.762400901e+00 4.06 -3.752652955e+00 -3.752652955e+00 4.08 -3.742978505e+00 -3.742978505e+00 4.10 -3.733380027e+00 -3.733380027e+00 4.12 -3.723859403e+00 -3.723859403e+00 4.14 -3.714417948e+00 -3.714417948e+00 4.16 -3.705056426e+00 -3.705056426e+00 4.18 -3.695775075e+00 -3.695775075e+00 4.20 -3.686573625e+00 -3.686573625e+00 4.22 -3.677451315e+00 -3.677451315e+00 4.24 -3.668406908e+00 -3.668406908e+00 4.26 -3.659438707e+00 -3.659438707e+00 4.28 -3.650544569e+00 -3.650544569e+00 4.30 -3.641721917e+00 -3.641721917e+00 4.32 -3.632967754e+00 -3.632967754e+00 4.34 -3.624278673e+00 -3.624278673e+00 4.36 -3.615650963e+00 -3.615650963e+00 4.38 -3.607080903e+00 -3.607080903e+00 4.40 -3.598564877e+00 -3.598564877e+00 4.42 -3.590099381e+00 -3.590099381e+00 4.44 -3.581681041e+00 -3.581681041e+00 4.46 -3.573306626e+00 -3.573306626e+00 4.48 -3.564973051e+00 -3.564973051e+00 4.50 -3.556677397e+00 -3.556677397e+00 4.52 -3.548416908e+00 -3.548416908e+00 4.54 -3.540189010e+00 -3.540189010e+00 4.56 -3.531991309e+00 -3.531991309e+00 4.58 -3.523821602e+00 -3.523821602e+00 4.60 -3.515677879e+00 -3.515677879e+00 4.62 -3.507558333e+00 -3.507558333e+00 4.64 -3.499461356e+00 -3.499461356e+00 4.66 -3.491385550e+00 -3.491385550e+00 4.68 -3.483329723e+00 -3.483329723e+00 4.70 -3.475292897e+00 -3.475292897e+00 4.72 -3.467274304e+00 -3.467274304e+00 4.74 -3.459273390e+00 -3.459273390e+00 4.76 -3.451289816e+00 -3.451289816e+00 4.78 -3.443323456e+00 -3.443323456e+00 4.80 -3.435374398e+00 -3.435374398e+00 4.82 -3.427442941e+00 -3.427442941e+00 4.84 -3.419529599e+00 -3.419529599e+00 4.86 -3.411635093e+00 -3.411635093e+00 4.88 -3.403760354e+00 -3.403760354e+00 4.90 -3.395906520e+00 -3.395906520e+00 4.92 -3.388074932e+00 -3.388074932e+00 4.94 -3.380267134e+00 -3.380267134e+00 4.96 -3.372484868e+00 -3.372484868e+00 4.98 -3.364730073e+00 -3.364730073e+00 5.00 -3.357004884e+00 -3.357004884e+00 5.02 -3.349311616e+00 -3.349311616e+00 5.04 -3.341652689e+00 -3.341652689e+00 5.06 -3.334030550e+00 -3.334030550e+00 5.08 -3.326447665e+00 -3.326447665e+00 5.10 -3.318906520e+00 -3.318906520e+00 5.12 -3.311409627e+00 -3.311409627e+00 5.14 -3.303959522e+00 -3.303959522e+00 5.16 -3.296558763e+00 -3.296558763e+00 5.18 -3.289209939e+00 -3.289209939e+00 5.20 -3.281915659e+00 -3.281915659e+00 5.22 -3.274678564e+00 -3.274678564e+00 5.24 -3.267501314e+00 -3.267501314e+00 5.26 -3.260386535e+00 -3.260386535e+00 5.28 -3.253336745e+00 -3.253336745e+00 5.30 -3.246354342e+00 -3.246354342e+00 5.32 -3.239441608e+00 -3.239441608e+00 5.34 -3.232600707e+00 -3.232600707e+00 5.36 -3.225833686e+00 -3.225833686e+00 5.38 -3.219142475e+00 -3.219142475e+00 5.40 -3.212528888e+00 -3.212528888e+00 5.42 -3.205994626e+00 -3.205994626e+00 5.44 -3.199541277e+00 -3.199541277e+00 5.46 -3.193170315e+00 -3.193170315e+00 5.48 -3.186883106e+00 -3.186883106e+00 5.50 -3.180680905e+00 -3.180680905e+00 5.52 -3.174564860e+00 -3.174564860e+00 5.54 -3.168536014e+00 -3.168536014e+00 5.56 -3.162595305e+00 -3.162595305e+00 5.58 -3.156743569e+00 -3.156743569e+00 5.60 -3.150981541e+00 -3.150981541e+00 5.62 -3.145309855e+00 -3.145309855e+00 5.64 -3.139729052e+00 -3.139729052e+00 5.66 -3.134239573e+00 -3.134239573e+00 5.68 -3.128841766e+00 -3.128841766e+00 5.70 -3.123535887e+00 -3.123535887e+00 5.72 -3.118322102e+00 -3.118322102e+00 5.74 -3.113200485e+00 -3.113200485e+00 5.76 -3.108171023e+00 -3.108171023e+00 5.78 -3.103233616e+00 -3.103233616e+00 5.80 -3.098388078e+00 -3.098388078e+00 5.82 -3.093634141e+00 -3.093634141e+00 5.84 -3.088971449e+00 -3.088971449e+00 5.86 -3.084399567e+00 -3.084399567e+00 5.88 -3.079917978e+00 -3.079917978e+00 5.90 -3.075526082e+00 -3.075526082e+00 5.92 -3.071223200e+00 -3.071223200e+00 5.94 -3.067008574e+00 -3.067008574e+00 5.96 -3.062881365e+00 -3.062881365e+00 5.98 -3.058840654e+00 -3.058840654e+00 6.00 -3.054885446e+00 -3.054885446e+00