# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeSMgS2SiS # 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 3.527260316e+02 3.527260316e+02 1.00 3.296520907e+02 3.296520907e+02 1.02 3.082124027e+02 3.082124027e+02 1.04 2.878625132e+02 2.878625132e+02 1.06 2.678414772e+02 2.678414772e+02 1.08 2.483697803e+02 2.483697803e+02 1.10 2.297462403e+02 2.297462403e+02 1.12 2.121523691e+02 2.121523691e+02 1.14 1.956842703e+02 1.956842703e+02 1.16 1.803770591e+02 1.803770591e+02 1.18 1.662233446e+02 1.662233446e+02 1.20 1.531870416e+02 1.531870416e+02 1.22 1.412136366e+02 1.412136366e+02 1.24 1.302377142e+02 1.302377142e+02 1.26 1.201884442e+02 1.201884442e+02 1.28 1.109791802e+02 1.109791802e+02 1.30 1.025227025e+02 1.025227025e+02 1.32 9.476047470e+01 9.476047470e+01 1.34 8.763527458e+01 8.763527458e+01 1.36 8.109213961e+01 8.109213961e+01 1.38 7.507933570e+01 7.507933570e+01 1.40 6.954883725e+01 6.954883725e+01 1.42 6.445652401e+01 6.445652401e+01 1.44 5.976218288e+01 5.976218288e+01 1.46 5.542938056e+01 5.542938056e+01 1.48 5.142525285e+01 5.142525285e+01 1.50 4.772024596e+01 4.772024596e+01 1.52 4.428783931e+01 4.428783931e+01 1.54 4.110438333e+01 4.110438333e+01 1.56 3.814881935e+01 3.814881935e+01 1.58 3.540223212e+01 3.540223212e+01 1.60 3.284759662e+01 3.284759662e+01 1.62 3.046956098e+01 3.046956098e+01 1.64 2.825425257e+01 2.825425257e+01 1.66 2.618910636e+01 2.618910636e+01 1.68 2.426271443e+01 2.426271443e+01 1.70 2.246469450e+01 2.246469450e+01 1.72 2.078557556e+01 2.078557556e+01 1.74 1.921669889e+01 1.921669889e+01 1.76 1.775011324e+01 1.775011324e+01 1.78 1.637834351e+01 1.637834351e+01 1.80 1.509445455e+01 1.509445455e+01 1.82 1.389211037e+01 1.389211037e+01 1.84 1.276551685e+01 1.276551685e+01 1.86 1.170936972e+01 1.170936972e+01 1.88 1.071880861e+01 1.071880861e+01 1.90 9.789376408e+00 9.789376408e+00 1.92 8.916983137e+00 8.916983137e+00 1.94 8.097873880e+00 8.097873880e+00 1.96 7.328600166e+00 7.328600166e+00 1.98 6.605994317e+00 6.605994317e+00 2.00 5.927146401e+00 5.927146401e+00 2.02 5.289383465e+00 5.289383465e+00 2.04 4.690250660e+00 4.690250660e+00 2.06 4.127494090e+00 4.127494090e+00 2.08 3.599045137e+00 3.599045137e+00 2.10 3.103005369e+00 3.103005369e+00 2.12 2.637620563e+00 2.637620563e+00 2.14 2.201251530e+00 2.201251530e+00 2.16 1.792364329e+00 1.792364329e+00 2.18 1.409523952e+00 1.409523952e+00 2.20 1.051383835e+00 1.051383835e+00 2.22 7.166692874e-01 7.166692874e-01 2.24 4.041708107e-01 4.041708107e-01 2.26 1.127410127e-01 1.127410127e-01 2.28 -1.587084637e-01 -1.587084637e-01 2.30 -4.112120501e-01 -4.112120501e-01 2.32 -6.457565468e-01 -6.457565468e-01 2.34 -8.632837911e-01 -8.632837911e-01 2.36 -1.064692520e+00 -1.064692520e+00 2.38 -1.250840165e+00 -1.250840165e+00 2.40 -1.422544570e+00 -1.422544570e+00 2.42 -1.580585657e+00 -1.580585657e+00 2.44 -1.725707018e+00 -1.725707018e+00 2.46 -1.858617448e+00 -1.858617448e+00 2.48 -1.979992426e+00 -1.979992426e+00 2.50 -2.090475529e+00 -2.090475529e+00 2.52 -2.190679799e+00 -2.190679799e+00 2.54 -2.281189051e+00 -2.281189051e+00 2.56 -2.362559133e+00 -2.362559133e+00 2.58 -2.435319133e+00 -2.435319133e+00 2.60 -2.499972546e+00 -2.499972546e+00 2.62 -2.556998385e+00 -2.556998385e+00 2.64 -2.606852252e+00 -2.606852252e+00 2.66 -2.649967368e+00 -2.649967368e+00 2.68 -2.686755559e+00 -2.686755559e+00 2.70 -2.717608200e+00 -2.717608200e+00 2.72 -2.742897127e+00 -2.742897127e+00 2.74 -2.762975507e+00 -2.762975507e+00 2.76 -2.778178672e+00 -2.778178672e+00 2.78 -2.788824923e+00 -2.788824923e+00 2.80 -2.795216295e+00 -2.795216295e+00 2.82 -2.797639296e+00 -2.797639296e+00 2.84 -2.796365613e+00 -2.796365613e+00 2.86 -2.791652788e+00 -2.791652788e+00 2.88 -2.783744864e+00 -2.783744864e+00 2.90 -2.772873018e+00 -2.772873018e+00 2.92 -2.759256183e+00 -2.759256183e+00 2.94 -2.743101361e+00 -2.743101361e+00 2.96 -2.724604655e+00 -2.724604655e+00 2.98 -2.703951427e+00 -2.703951427e+00 3.00 -2.681316889e+00 -2.681316889e+00 3.02 -2.656866589e+00 -2.656866589e+00 3.04 -2.630756864e+00 -2.630756864e+00 3.06 -2.603135278e+00 -2.603135278e+00 3.08 -2.574141043e+00 -2.574141043e+00 3.10 -2.543905419e+00 -2.543905419e+00 3.12 -2.512552097e+00 -2.512552097e+00 3.14 -2.480197565e+00 -2.480197565e+00 3.16 -2.446951458e+00 -2.446951458e+00 3.18 -2.412916893e+00 -2.412916893e+00 3.20 -2.378190787e+00 -2.378190787e+00 3.22 -2.342864168e+00 -2.342864168e+00 3.24 -2.307022459e+00 -2.307022459e+00 3.26 -2.270745764e+00 -2.270745764e+00 3.28 -2.234109128e+00 -2.234109128e+00 3.30 -2.197182797e+00 -2.197182797e+00 3.32 -2.160032455e+00 -2.160032455e+00 3.34 -2.122719460e+00 -2.122719460e+00 3.36 -2.085301060e+00 -2.085301060e+00 3.38 -2.047830610e+00 -2.047830610e+00 3.40 -2.010357765e+00 -2.010357765e+00 3.42 -1.972928678e+00 -1.972928678e+00 3.44 -1.935586180e+00 -1.935586180e+00 3.46 -1.898369950e+00 -1.898369950e+00 3.48 -1.861316685e+00 -1.861316685e+00 3.50 -1.824460256e+00 -1.824460256e+00 3.52 -1.787831849e+00 -1.787831849e+00 3.54 -1.751460102e+00 -1.751460102e+00 3.56 -1.715371161e+00 -1.715371161e+00 3.58 -1.679588913e+00 -1.679588913e+00 3.60 -1.644136223e+00 -1.644136223e+00 3.62 -1.609032239e+00 -1.609032239e+00 3.64 -1.574294851e+00 -1.574294851e+00 3.66 -1.539940144e+00 -1.539940144e+00 3.68 -1.505982483e+00 -1.505982483e+00 3.70 -1.472434609e+00 -1.472434609e+00 3.72 -1.439307724e+00 -1.439307724e+00 3.74 -1.406611572e+00 -1.406611572e+00 3.76 -1.374354513e+00 -1.374354513e+00 3.78 -1.342543593e+00 -1.342543593e+00 3.80 -1.311184610e+00 -1.311184610e+00 3.82 -1.280282171e+00 -1.280282171e+00 3.84 -1.249839740e+00 -1.249839740e+00 3.86 -1.219859685e+00 -1.219859685e+00 3.88 -1.190343308e+00 -1.190343308e+00 3.90 -1.161290866e+00 -1.161290866e+00 3.92 -1.132701580e+00 -1.132701580e+00 3.94 -1.104573615e+00 -1.104573615e+00 3.96 -1.076904028e+00 -1.076904028e+00 3.98 -1.049688655e+00 -1.049688655e+00 4.00 -1.022921905e+00 -1.022921905e+00 4.02 -9.965963312e-01 -9.965963312e-01 4.04 -9.707017641e-01 -9.707017641e-01 4.06 -9.452232420e-01 -9.452232420e-01 4.08 -9.201349883e-01 -9.201349883e-01 4.10 -8.953739218e-01 -8.953739218e-01 4.12 -8.702838083e-01 -8.702838083e-01 4.14 -8.465498297e-01 -8.465498297e-01 4.16 -8.229900458e-01 -8.229900458e-01 4.18 -7.991079581e-01 -7.991079581e-01 4.20 -7.741427951e-01 -7.741427951e-01 4.22 -7.468748733e-01 -7.468748733e-01 4.24 -7.149812019e-01 -7.149812019e-01 4.26 -6.715027280e-01 -6.715027280e-01 4.28 -5.509315665e-01 -5.509315665e-01 4.30 -5.122036258e-01 -5.122036258e-01 4.32 -4.796066342e-01 -4.796066342e-01 4.34 -4.605561589e-01 -4.605561589e-01 4.36 -4.458411039e-01 -4.458411039e-01 4.38 -4.315315536e-01 -4.315315536e-01 4.40 -4.176165250e-01 -4.176165250e-01 4.42 -4.040854882e-01 -4.040854882e-01 4.44 -3.909283174e-01 -3.909283174e-01 4.46 -3.781352500e-01 -3.781352500e-01 4.48 -3.656968533e-01 -3.656968533e-01 4.50 -3.536039969e-01 -3.536039969e-01 4.52 -3.418478289e-01 -3.418478289e-01 4.54 -3.304197566e-01 -3.304197566e-01 4.56 -3.193114293e-01 -3.193114293e-01 4.58 -3.085147236e-01 -3.085147236e-01 4.60 -2.980217317e-01 -2.980217317e-01 4.62 -2.878247495e-01 -2.878247495e-01 4.64 -2.779162680e-01 -2.779162680e-01 4.66 -2.682889639e-01 -2.682889639e-01 4.68 -2.589356932e-01 -2.589356932e-01 4.70 -2.498494836e-01 -2.498494836e-01 4.72 -2.410235291e-01 -2.410235291e-01 4.74 -2.324511844e-01 -2.324511844e-01 4.76 -2.241232300e-01 -2.241232300e-01 4.78 -2.159805298e-01 -2.159805298e-01 4.80 -2.078621626e-01 -2.078621626e-01 4.82 -1.995221383e-01 -1.995221383e-01 4.84 -1.906342359e-01 -1.906342359e-01 4.86 -1.807519723e-01 -1.807519723e-01 4.88 -1.692025877e-01 -1.692025877e-01 4.90 -1.549098418e-01 -1.549098418e-01 4.92 -1.361918713e-01 -1.361918713e-01 4.94 -1.107141953e-01 -1.107141953e-01 4.96 -7.613458526e-02 -7.613458526e-02 4.98 -3.314602826e-02 -3.314602826e-02 5.00 -1.372016735e-22 -1.367506206e-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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