# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ni2TiV # 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 3.185147992e+02 3.185147992e+02 1.00 2.994857706e+02 2.994857706e+02 1.02 2.815016254e+02 2.815016254e+02 1.04 2.645077523e+02 2.645077523e+02 1.06 2.484522837e+02 2.484522837e+02 1.08 2.332859642e+02 2.332859642e+02 1.10 2.189620240e+02 2.189620240e+02 1.12 2.054360586e+02 2.054360586e+02 1.14 1.926659141e+02 1.926659141e+02 1.16 1.806115772e+02 1.806115772e+02 1.18 1.692350710e+02 1.692350710e+02 1.20 1.585003552e+02 1.585003552e+02 1.22 1.483732310e+02 1.483732310e+02 1.24 1.388212508e+02 1.388212508e+02 1.26 1.298136315e+02 1.298136315e+02 1.28 1.213211724e+02 1.213211724e+02 1.30 1.133161770e+02 1.133161770e+02 1.32 1.057723780e+02 1.057723780e+02 1.34 9.866486647e+01 9.866486647e+01 1.36 9.197002401e+01 9.197002401e+01 1.38 8.566545831e+01 8.566545831e+01 1.40 7.972994172e+01 7.972994172e+01 1.42 7.414335288e+01 7.414335288e+01 1.44 6.888662106e+01 6.888662106e+01 1.46 6.394167323e+01 6.394167323e+01 1.48 5.929138376e+01 5.929138376e+01 1.50 5.491952639e+01 5.491952639e+01 1.52 5.081072879e+01 5.081072879e+01 1.54 4.695042908e+01 4.695042908e+01 1.56 4.332483466e+01 4.332483466e+01 1.58 3.992088302e+01 3.992088302e+01 1.60 3.672620437e+01 3.672620437e+01 1.62 3.372908626e+01 3.372908626e+01 1.64 3.091843990e+01 3.091843990e+01 1.66 2.828376807e+01 2.828376807e+01 1.68 2.581513471e+01 2.581513471e+01 1.70 2.350313599e+01 2.350313599e+01 1.72 2.133887282e+01 2.133887282e+01 1.74 1.931392473e+01 1.931392473e+01 1.76 1.742032508e+01 1.742032508e+01 1.78 1.565053745e+01 1.565053745e+01 1.80 1.399743330e+01 1.399743330e+01 1.82 1.245427067e+01 1.245427067e+01 1.84 1.101467401e+01 1.101467401e+01 1.86 9.672615038e+00 9.672615038e+00 1.88 8.422394486e+00 8.422394486e+00 1.90 7.258624861e+00 7.258624861e+00 1.92 6.176214034e+00 6.176214034e+00 1.94 5.170349662e+00 5.170349662e+00 1.96 4.236484436e+00 4.236484436e+00 1.98 3.370322049e+00 3.370322049e+00 2.00 2.567803885e+00 2.567803885e+00 2.02 1.825096417e+00 1.825096417e+00 2.04 1.138579218e+00 1.138579218e+00 2.06 5.048336064e-01 5.048336064e-01 2.08 -7.936811997e-02 -7.936811997e-02 2.10 -6.170729163e-01 -6.170729163e-01 2.12 -1.111156670e+00 -1.111156670e+00 2.14 -1.564333389e+00 -1.564333389e+00 2.16 -1.979163924e+00 -1.979163924e+00 2.18 -2.358064217e+00 -2.358064217e+00 2.20 -2.703313138e+00 -2.703313138e+00 2.22 -3.017059911e+00 -3.017059911e+00 2.24 -3.301331138e+00 -3.301331138e+00 2.26 -3.558037478e+00 -3.558037478e+00 2.28 -3.788979961e+00 -3.788979961e+00 2.30 -3.995855974e+00 -3.995855974e+00 2.32 -4.180264940e+00 -4.180264940e+00 2.34 -4.343713687e+00 -4.343713687e+00 2.36 -4.487621542e+00 -4.487621542e+00 2.38 -4.613325157e+00 -4.613325157e+00 2.40 -4.722083076e+00 -4.722083076e+00 2.42 -4.815080060e+00 -4.815080060e+00 2.44 -4.893431195e+00 -4.893431195e+00 2.46 -4.958185760e+00 -4.958185760e+00 2.48 -5.010330913e+00 -5.010330913e+00 2.50 -5.050795170e+00 -5.050795170e+00 2.52 -5.080451696e+00 -5.080451696e+00 2.54 -5.100121433e+00 -5.100121433e+00 2.56 -5.110576047e+00 -5.110576047e+00 2.58 -5.112540732e+00 -5.112540732e+00 2.60 -5.106696856e+00 -5.106696856e+00 2.62 -5.093684469e+00 -5.093684469e+00 2.64 -5.074104678e+00 -5.074104678e+00 2.66 -5.048521895e+00 -5.048521895e+00 2.68 -5.017465967e+00 -5.017465967e+00 2.70 -4.981434190e+00 -4.981434190e+00 2.72 -4.940893221e+00 -4.940893221e+00 2.74 -4.896280881e+00 -4.896280881e+00 2.76 -4.848007874e+00 -4.848007874e+00 2.78 -4.796459401e+00 -4.796459401e+00 2.80 -4.741996701e+00 -4.741996701e+00 2.82 -4.684958504e+00 -4.684958504e+00 2.84 -4.625662410e+00 -4.625662410e+00 2.86 -4.564406188e+00 -4.564406188e+00 2.88 -4.501469020e+00 -4.501469020e+00 2.90 -4.437112659e+00 -4.437112659e+00 2.92 -4.371582545e+00 -4.371582545e+00 2.94 -4.305108839e+00 -4.305108839e+00 2.96 -4.237907416e+00 -4.237907416e+00 2.98 -4.170180788e+00 -4.170180788e+00 3.00 -4.102118980e+00 -4.102118980e+00 3.02 -4.033798054e+00 -4.033798054e+00 3.04 -3.964175695e+00 -3.964175695e+00 3.06 -3.893117582e+00 -3.893117582e+00 3.08 -3.825597266e+00 -3.825597266e+00 3.10 -3.758582822e+00 -3.758582822e+00 3.12 -3.692142318e+00 -3.692142318e+00 3.14 -3.626398382e+00 -3.626398382e+00 3.16 -3.561466071e+00 -3.561466071e+00 3.18 -3.497453195e+00 -3.497453195e+00 3.20 -3.434460567e+00 -3.434460567e+00 3.22 -3.372582179e+00 -3.372582179e+00 3.24 -3.311905282e+00 -3.311905282e+00 3.26 -3.252510389e+00 -3.252510389e+00 3.28 -3.194471180e+00 -3.194471180e+00 3.30 -3.137854325e+00 -3.137854325e+00 3.32 -3.082719207e+00 -3.082719207e+00 3.34 -3.029117573e+00 -3.029117573e+00 3.36 -2.977093103e+00 -2.977093103e+00 3.38 -2.926680921e+00 -2.926680921e+00 3.40 -2.877907066e+00 -2.877907066e+00 3.42 -2.830787938e+00 -2.830787938e+00 3.44 -2.785329755e+00 -2.785329755e+00 3.46 -2.741528041e+00 -2.741528041e+00 3.48 -2.699367186e+00 -2.699367186e+00 3.50 -2.658820096e+00 -2.658820096e+00 3.52 -2.619847964e+00 -2.619847964e+00 3.54 -2.582400179e+00 -2.582400179e+00 3.56 -2.546414383e+00 -2.546414383e+00 3.58 -2.511816683e+00 -2.511816683e+00 3.60 -2.478522011e+00 -2.478522011e+00 3.62 -2.446434623e+00 -2.446434623e+00 3.64 -2.415448746e+00 -2.415448746e+00 3.66 -2.385449353e+00 -2.385449353e+00 3.68 -2.356313111e+00 -2.356313111e+00 3.70 -2.327909519e+00 -2.327909519e+00 3.72 -2.300102300e+00 -2.300102300e+00 3.74 -2.272751109e+00 -2.272751109e+00 3.76 -2.245713630e+00 -2.245713630e+00 3.78 -2.218848108e+00 -2.218848108e+00 3.80 -2.192016335e+00 -2.192016335e+00 3.82 -2.165087037e+00 -2.165087037e+00 3.84 -2.137939574e+00 -2.137939574e+00 3.86 -2.110467728e+00 -2.110467728e+00 3.88 -2.082583364e+00 -2.082583364e+00 3.90 -2.054219654e+00 -2.054219654e+00 3.92 -2.025333566e+00 -2.025333566e+00 3.94 -1.995907370e+00 -1.995907370e+00 3.96 -1.965948960e+00 -1.965948960e+00 3.98 -1.935490914e+00 -1.935490914e+00 4.00 -1.904588341e+00 -1.904588341e+00 4.02 -1.873315637e+00 -1.873315637e+00 4.04 -1.841762429e+00 -1.841762429e+00 4.06 -1.810028994e+00 -1.810028994e+00 4.08 -1.778221501e+00 -1.778221501e+00 4.10 -1.746447399e+00 -1.746447399e+00 4.12 -1.714811243e+00 -1.714811243e+00 4.14 -1.683411165e+00 -1.683411165e+00 4.16 -1.652336137e+00 -1.652336137e+00 4.18 -1.621664097e+00 -1.621664097e+00 4.20 -1.591460906e+00 -1.591460906e+00 4.22 -1.561780075e+00 -1.561780075e+00 4.24 -1.532663137e+00 -1.532663137e+00 4.26 -1.503722217e+00 -1.503722217e+00 4.28 -1.466631676e+00 -1.466631676e+00 4.30 -1.398197012e+00 -1.398197012e+00 4.32 -1.287152052e+00 -1.287152052e+00 4.34 -1.238317565e+00 -1.238317565e+00 4.36 -1.218307741e+00 -1.218307741e+00 4.38 -1.198691556e+00 -1.198691556e+00 4.40 -1.179459169e+00 -1.179459169e+00 4.42 -1.160599392e+00 -1.160599392e+00 4.44 -1.142100229e+00 -1.142100229e+00 4.46 -1.123949266e+00 -1.123949266e+00 4.48 -1.106133968e+00 -1.106133968e+00 4.50 -1.088641879e+00 -1.088641879e+00 4.52 -1.071460770e+00 -1.071460770e+00 4.54 -1.054578742e+00 -1.054578742e+00 4.56 -1.037984305e+00 -1.037984305e+00 4.58 -1.021666433e+00 -1.021666433e+00 4.60 -1.005614610e+00 -1.005614610e+00 4.62 -9.898188689e-01 -9.898188689e-01 4.64 -9.742698152e-01 -9.742698152e-01 4.66 -9.589586552e-01 -9.589586552e-01 4.68 -9.438772102e-01 -9.438772102e-01 4.70 -9.290179279e-01 -9.290179279e-01 4.72 -9.143738865e-01 -9.143738865e-01 4.74 -8.999387933e-01 -8.999387933e-01 4.76 -8.857069757e-01 -8.857069757e-01 4.78 -8.716733671e-01 -8.716733671e-01 4.80 -8.578334859e-01 -8.578334859e-01 4.82 -8.441834088e-01 -8.441834088e-01 4.84 -8.307197398e-01 -8.307197398e-01 4.86 -8.174395731e-01 -8.174395731e-01 4.88 -8.043404534e-01 -8.043404534e-01 4.90 -7.914203319e-01 -7.914203319e-01 4.92 -7.771475585e-01 -7.771475585e-01 4.94 -7.419730750e-01 -7.419730750e-01 4.96 -6.323629416e-01 -6.323629416e-01 4.98 -3.639909734e-01 -3.639909734e-01 5.00 -1.534770894e-22 -1.503839470e-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 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0.000000000e+00 5.74 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