# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = AlHV2 # 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 4.400685081e+02 4.400685081e+02 1.00 4.125207651e+02 4.125207651e+02 1.02 3.865845621e+02 3.865845621e+02 1.04 3.621698726e+02 3.621698726e+02 1.06 3.391914835e+02 3.391914835e+02 1.08 3.175687537e+02 3.175687537e+02 1.10 2.972253808e+02 2.972253808e+02 1.12 2.780891807e+02 2.780891807e+02 1.14 2.600918759e+02 2.600918759e+02 1.16 2.431688949e+02 2.431688949e+02 1.18 2.272591803e+02 2.272591803e+02 1.20 2.123050064e+02 2.123050064e+02 1.22 1.982518055e+02 1.982518055e+02 1.24 1.850480031e+02 1.850480031e+02 1.26 1.726448602e+02 1.726448602e+02 1.28 1.609963245e+02 1.609963245e+02 1.30 1.500588880e+02 1.500588880e+02 1.32 1.397914525e+02 1.397914525e+02 1.34 1.301552011e+02 1.301552011e+02 1.36 1.211134768e+02 1.211134768e+02 1.38 1.126316668e+02 1.126316668e+02 1.40 1.046770932e+02 1.046770932e+02 1.42 9.721890842e+01 9.721890842e+01 1.44 9.022799687e+01 9.022799687e+01 1.46 8.367688125e+01 8.367688125e+01 1.48 7.753963372e+01 7.753963372e+01 1.50 7.179179166e+01 7.179179166e+01 1.52 6.641027799e+01 6.641027799e+01 1.54 6.137332542e+01 6.137332542e+01 1.56 5.666040476e+01 5.666040476e+01 1.58 5.225215714e+01 5.225215714e+01 1.60 4.813032951e+01 4.813032951e+01 1.62 4.427771379e+01 4.427771379e+01 1.64 4.067808922e+01 4.067808922e+01 1.66 3.731616757e+01 3.731616757e+01 1.68 3.417754159e+01 3.417754159e+01 1.70 3.124863597e+01 3.124863597e+01 1.72 2.851666096e+01 2.851666096e+01 1.74 2.596956866e+01 2.596956866e+01 1.76 2.359601143e+01 2.359601143e+01 1.78 2.138530267e+01 2.138530267e+01 1.80 1.932737974e+01 1.932737974e+01 1.82 1.741276883e+01 1.741276883e+01 1.84 1.563255177e+01 1.563255177e+01 1.86 1.397833466e+01 1.397833466e+01 1.88 1.244221818e+01 1.244221818e+01 1.90 1.101676954e+01 1.101676954e+01 1.92 9.694996028e+00 9.694996028e+00 1.94 8.470319871e+00 8.470319871e+00 1.96 7.336554646e+00 7.336554646e+00 1.98 6.287882880e+00 6.287882880e+00 2.00 5.318834911e+00 5.318834911e+00 2.02 4.424268977e+00 4.424268977e+00 2.04 3.599352322e+00 3.599352322e+00 2.06 2.839543421e+00 2.839543421e+00 2.08 2.140575182e+00 2.140575182e+00 2.10 1.498439048e+00 1.498439048e+00 2.12 9.093700472e-01 9.093700472e-01 2.14 3.698326405e-01 3.698326405e-01 2.16 -1.234926349e-01 -1.234926349e-01 2.18 -5.737217403e-01 -5.737217403e-01 2.20 -9.837790345e-01 -9.837790345e-01 2.22 -1.356408492e+00 -1.356408492e+00 2.24 -1.694184266e+00 -1.694184266e+00 2.26 -1.999520687e+00 -1.999520687e+00 2.28 -2.274681669e+00 -2.274681669e+00 2.30 -2.521789582e+00 -2.521789582e+00 2.32 -2.742833640e+00 -2.742833640e+00 2.34 -2.939677784e+00 -2.939677784e+00 2.36 -3.114068125e+00 -3.114068125e+00 2.38 -3.267639973e+00 -3.267639973e+00 2.40 -3.401924441e+00 -3.401924441e+00 2.42 -3.518354682e+00 -3.518354682e+00 2.44 -3.618271769e+00 -3.618271769e+00 2.46 -3.702930226e+00 -3.702930226e+00 2.48 -3.773503249e+00 -3.773503249e+00 2.50 -3.831087620e+00 -3.831087620e+00 2.52 -3.876708333e+00 -3.876708333e+00 2.54 -3.911322964e+00 -3.911322964e+00 2.56 -3.935825768e+00 -3.935825768e+00 2.58 -3.951051551e+00 -3.951051551e+00 2.60 -3.957779313e+00 -3.957779313e+00 2.62 -3.956735673e+00 -3.956735673e+00 2.64 -3.948598098e+00 -3.948598098e+00 2.66 -3.933997943e+00 -3.933997943e+00 2.68 -3.913523304e+00 -3.913523304e+00 2.70 -3.887721714e+00 -3.887721714e+00 2.72 -3.857102672e+00 -3.857102672e+00 2.74 -3.822140020e+00 -3.822140020e+00 2.76 -3.783274190e+00 -3.783274190e+00 2.78 -3.740914306e+00 -3.740914306e+00 2.80 -3.695440165e+00 -3.695440165e+00 2.82 -3.647204102e+00 -3.647204102e+00 2.84 -3.596532737e+00 -3.596532737e+00 2.86 -3.543728624e+00 -3.543728624e+00 2.88 -3.489071799e+00 -3.489071799e+00 2.90 -3.432821229e+00 -3.432821229e+00 2.92 -3.375216182e+00 -3.375216182e+00 2.94 -3.316477507e+00 -3.316477507e+00 2.96 -3.256808840e+00 -3.256808840e+00 2.98 -3.196397738e+00 -3.196397738e+00 3.00 -3.135416736e+00 -3.135416736e+00 3.02 -3.074024436e+00 -3.074024436e+00 3.04 -3.012367258e+00 -3.012367258e+00 3.06 -2.950578593e+00 -2.950578593e+00 3.08 -2.888776411e+00 -2.888776411e+00 3.10 -2.827074536e+00 -2.827074536e+00 3.12 -2.765574363e+00 -2.765574363e+00 3.14 -2.704368034e+00 -2.704368034e+00 3.16 -2.643539123e+00 -2.643539123e+00 3.18 -2.583163238e+00 -2.583163238e+00 3.20 -2.523308572e+00 -2.523308572e+00 3.22 -2.464036438e+00 -2.464036438e+00 3.24 -2.405401752e+00 -2.405401752e+00 3.26 -2.347453498e+00 -2.347453498e+00 3.28 -2.290235156e+00 -2.290235156e+00 3.30 -2.233785106e+00 -2.233785106e+00 3.32 -2.178137004e+00 -2.178137004e+00 3.34 -2.123320139e+00 -2.123320139e+00 3.36 -2.069359754e+00 -2.069359754e+00 3.38 -2.016277366e+00 -2.016277366e+00 3.40 -1.964091042e+00 -1.964091042e+00 3.42 -1.912815679e+00 -1.912815679e+00 3.44 -1.862463247e+00 -1.862463247e+00 3.46 -1.813043029e+00 -1.813043029e+00 3.48 -1.764561839e+00 -1.764561839e+00 3.50 -1.717024224e+00 -1.717024224e+00 3.52 -1.670432656e+00 -1.670432656e+00 3.54 -1.624787710e+00 -1.624787710e+00 3.56 -1.580088231e+00 -1.580088231e+00 3.58 -1.536331484e+00 -1.536331484e+00 3.60 -1.493513300e+00 -1.493513300e+00 3.62 -1.451628209e+00 -1.451628209e+00 3.64 -1.410669567e+00 -1.410669567e+00 3.66 -1.370629664e+00 -1.370629664e+00 3.68 -1.331499839e+00 -1.331499839e+00 3.70 -1.293270575e+00 -1.293270575e+00 3.72 -1.255931593e+00 -1.255931593e+00 3.74 -1.219471935e+00 -1.219471935e+00 3.76 -1.183880047e+00 -1.183880047e+00 3.78 -1.149143849e+00 -1.149143849e+00 3.80 -1.115250806e+00 -1.115250806e+00 3.82 -1.082187986e+00 -1.082187986e+00 3.84 -1.049942125e+00 -1.049942125e+00 3.86 -1.018499671e+00 -1.018499671e+00 3.88 -9.878468422e-01 -9.878468422e-01 3.90 -9.579696665e-01 -9.579696665e-01 3.92 -9.288540255e-01 -9.288540255e-01 3.94 -9.004856920e-01 -9.004856920e-01 3.96 -8.728503651e-01 -8.728503651e-01 3.98 -8.459337025e-01 -8.459337025e-01 4.00 -8.197213495e-01 -8.197213495e-01 4.02 -7.941989660e-01 -7.941989660e-01 4.04 -7.693522507e-01 -7.693522507e-01 4.06 -7.451669630e-01 -7.451669630e-01 4.08 -7.216289435e-01 -7.216289435e-01 4.10 -6.987241320e-01 -6.987241320e-01 4.12 -6.764385835e-01 -6.764385835e-01 4.14 -6.547584833e-01 -6.547584833e-01 4.16 -6.336701598e-01 -6.336701598e-01 4.18 -6.131600968e-01 -6.131600968e-01 4.20 -5.932149430e-01 -5.932149430e-01 4.22 -5.738215220e-01 -5.738215220e-01 4.24 -5.549668400e-01 -5.549668400e-01 4.26 -5.365378468e-01 -5.365378468e-01 4.28 -5.164838889e-01 -5.164838889e-01 4.30 -4.883109100e-01 -4.883109100e-01 4.32 -4.449381283e-01 -4.449381283e-01 4.34 -4.200588408e-01 -4.200588408e-01 4.36 -4.057184542e-01 -4.057184542e-01 4.38 -3.917882044e-01 -3.917882044e-01 4.40 -3.782576608e-01 -3.782576608e-01 4.42 -3.651166066e-01 -3.651166066e-01 4.44 -3.523550375e-01 -3.523550375e-01 4.46 -3.399631610e-01 -3.399631610e-01 4.48 -3.279313951e-01 -3.279313951e-01 4.50 -3.162503665e-01 -3.162503665e-01 4.52 -3.049109093e-01 -3.049109093e-01 4.54 -2.939040622e-01 -2.939040622e-01 4.56 -2.832210670e-01 -2.832210670e-01 4.58 -2.728533656e-01 -2.728533656e-01 4.60 -2.627925980e-01 -2.627925980e-01 4.62 -2.530305989e-01 -2.530305989e-01 4.64 -2.435593956e-01 -2.435593956e-01 4.66 -2.343712043e-01 -2.343712043e-01 4.68 -2.254584279e-01 -2.254584279e-01 4.70 -2.168136522e-01 -2.168136522e-01 4.72 -2.084296434e-01 -2.084296434e-01 4.74 -2.002993442e-01 -2.002993442e-01 4.76 -1.924158711e-01 -1.924158711e-01 4.78 -1.847725110e-01 -1.847725110e-01 4.80 -1.773627178e-01 -1.773627178e-01 4.82 -1.701801091e-01 -1.701801091e-01 4.84 -1.632184633e-01 -1.632184633e-01 4.86 -1.564717157e-01 -1.564717157e-01 4.88 -1.499339555e-01 -1.499339555e-01 4.90 -1.435994226e-01 -1.435994226e-01 4.92 -1.372075043e-01 -1.372075043e-01 4.94 -1.276286297e-01 -1.276286297e-01 4.96 -1.066903802e-01 -1.066903802e-01 4.98 -6.121347828e-02 -6.121347828e-02 5.00 -1.309892056e-22 -1.295058733e-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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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