# 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 = AlSFeS2SiS # 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 5.084714751e+02 5.084714751e+02 1.00 4.730827039e+02 4.730827039e+02 1.02 4.413114994e+02 4.413114994e+02 1.04 4.142989952e+02 4.142989952e+02 1.06 3.904668075e+02 3.904668075e+02 1.08 3.686998163e+02 3.686998163e+02 1.10 3.482639159e+02 3.482639159e+02 1.12 3.286993655e+02 3.286993655e+02 1.14 3.097399825e+02 3.097399825e+02 1.16 2.912525483e+02 2.912525483e+02 1.18 2.731918893e+02 2.731918893e+02 1.20 2.555678524e+02 2.555678524e+02 1.22 2.384216877e+02 2.384216877e+02 1.24 2.218096196e+02 2.218096196e+02 1.26 2.057913815e+02 2.057913815e+02 1.28 1.904227907e+02 1.904227907e+02 1.30 1.757513066e+02 1.757513066e+02 1.32 1.618136657e+02 1.618136657e+02 1.34 1.486348571e+02 1.486348571e+02 1.36 1.362282832e+02 1.362282832e+02 1.38 1.245966653e+02 1.245966653e+02 1.40 1.137331717e+02 1.137331717e+02 1.42 1.036225969e+02 1.036225969e+02 1.44 9.424284652e+01 9.424284652e+01 1.46 8.556647636e+01 8.556647636e+01 1.48 7.756197826e+01 7.756197826e+01 1.50 7.019494528e+01 7.019494528e+01 1.52 6.342910460e+01 6.342910460e+01 1.54 5.722732851e+01 5.722732851e+01 1.56 5.155237377e+01 5.155237377e+01 1.58 4.636731708e+01 4.636731708e+01 1.60 4.163604905e+01 4.163604905e+01 1.62 3.732369779e+01 3.732369779e+01 1.64 3.339707430e+01 3.339707430e+01 1.66 2.982472322e+01 2.982472322e+01 1.68 2.657698067e+01 2.657698067e+01 1.70 2.362606728e+01 2.362606728e+01 1.72 2.094612979e+01 2.094612979e+01 1.74 1.851322910e+01 1.851322910e+01 1.76 1.630524153e+01 1.630524153e+01 1.78 1.430164558e+01 1.430164558e+01 1.80 1.248357085e+01 1.248357085e+01 1.82 1.083382068e+01 1.083382068e+01 1.84 9.336775728e+00 9.336775728e+00 1.86 7.978289085e+00 7.978289085e+00 1.88 6.745476394e+00 6.745476394e+00 1.90 5.626620506e+00 5.626620506e+00 1.92 4.611221483e+00 4.611221483e+00 1.94 3.689897308e+00 3.689897308e+00 1.96 2.854232952e+00 2.854232952e+00 1.98 2.096598928e+00 2.096598928e+00 2.00 1.410059321e+00 1.410059321e+00 2.02 7.883080248e-01 7.883080248e-01 2.04 2.256108341e-01 2.256108341e-01 2.06 -2.832470860e-01 -2.832470860e-01 2.08 -7.430088232e-01 -7.430088232e-01 2.10 -1.157989024e+00 -1.157989024e+00 2.12 -1.532113170e+00 -1.532113170e+00 2.14 -1.868953254e+00 -1.868953254e+00 2.16 -2.171710311e+00 -2.171710311e+00 2.18 -2.443159089e+00 -2.443159089e+00 2.20 -2.685824264e+00 -2.685824264e+00 2.22 -2.902031083e+00 -2.902031083e+00 2.24 -3.093921462e+00 -3.093921462e+00 2.26 -3.263468776e+00 -3.263468776e+00 2.28 -3.412491409e+00 -3.412491409e+00 2.30 -3.542665180e+00 -3.542665180e+00 2.32 -3.655534777e+00 -3.655534777e+00 2.34 -3.752524215e+00 -3.752524215e+00 2.36 -3.834946460e+00 -3.834946460e+00 2.38 -3.904012266e+00 -3.904012266e+00 2.40 -3.960838276e+00 -3.960838276e+00 2.42 -4.006454476e+00 -4.006454476e+00 2.44 -4.041811040e+00 -4.041811040e+00 2.46 -4.067784614e+00 -4.067784614e+00 2.48 -4.085184097e+00 -4.085184097e+00 2.50 -4.094755949e+00 -4.094755949e+00 2.52 -4.097189078e+00 -4.097189078e+00 2.54 -4.093119323e+00 -4.093119323e+00 2.56 -4.083133589e+00 -4.083133589e+00 2.58 -4.067773636e+00 -4.067773636e+00 2.60 -4.047539577e+00 -4.047539577e+00 2.62 -4.022893091e+00 -4.022893091e+00 2.64 -3.994260378e+00 -3.994260378e+00 2.66 -3.962034884e+00 -3.962034884e+00 2.68 -3.926579801e+00 -3.926579801e+00 2.70 -3.888230383e+00 -3.888230383e+00 2.72 -3.847296065e+00 -3.847296065e+00 2.74 -3.804062420e+00 -3.804062420e+00 2.76 -3.758792969e+00 -3.758792969e+00 2.78 -3.711730835e+00 -3.711730835e+00 2.80 -3.663100280e+00 -3.663100280e+00 2.82 -3.613108120e+00 -3.613108120e+00 2.84 -3.561945021e+00 -3.561945021e+00 2.86 -3.509786707e+00 -3.509786707e+00 2.88 -3.456795067e+00 -3.456795067e+00 2.90 -3.403119178e+00 -3.403119178e+00 2.92 -3.348896251e+00 -3.348896251e+00 2.94 -3.294252503e+00 -3.294252503e+00 2.96 -3.239303965e+00 -3.239303965e+00 2.98 -3.184157225e+00 -3.184157225e+00 3.00 -3.128910120e+00 -3.128910120e+00 3.02 -3.073652367e+00 -3.073652367e+00 3.04 -3.018466159e+00 -3.018466159e+00 3.06 -2.963426706e+00 -2.963426706e+00 3.08 -2.908602739e+00 -2.908602739e+00 3.10 -2.854056982e+00 -2.854056982e+00 3.12 -2.799846576e+00 -2.799846576e+00 3.14 -2.746023492e+00 -2.746023492e+00 3.16 -2.692634890e+00 -2.692634890e+00 3.18 -2.639723475e+00 -2.639723475e+00 3.20 -2.587327808e+00 -2.587327808e+00 3.22 -2.535482608e+00 -2.535482608e+00 3.24 -2.484219025e+00 -2.484219025e+00 3.26 -2.433564898e+00 -2.433564898e+00 3.28 -2.383544990e+00 -2.383544990e+00 3.30 -2.334181212e+00 -2.334181212e+00 3.32 -2.285492826e+00 -2.285492826e+00 3.34 -2.237496637e+00 -2.237496637e+00 3.36 -2.190207171e+00 -2.190207171e+00 3.38 -2.143636841e+00 -2.143636841e+00 3.40 -2.097796099e+00 -2.097796099e+00 3.42 -2.052693582e+00 -2.052693582e+00 3.44 -2.008336246e+00 -2.008336246e+00 3.46 -1.964729486e+00 -1.964729486e+00 3.48 -1.921877260e+00 -1.921877260e+00 3.50 -1.879782190e+00 -1.879782190e+00 3.52 -1.838445670e+00 -1.838445670e+00 3.54 -1.797867952e+00 -1.797867952e+00 3.56 -1.758048244e+00 -1.758048244e+00 3.58 -1.718984784e+00 -1.718984784e+00 3.60 -1.680674921e+00 -1.680674921e+00 3.62 -1.643115186e+00 -1.643115186e+00 3.64 -1.606301361e+00 -1.606301361e+00 3.66 -1.570228535e+00 -1.570228535e+00 3.68 -1.534891173e+00 -1.534891173e+00 3.70 -1.500283160e+00 -1.500283160e+00 3.72 -1.466397859e+00 -1.466397859e+00 3.74 -1.433228159e+00 -1.433228159e+00 3.76 -1.400766513e+00 -1.400766513e+00 3.78 -1.369004990e+00 -1.369004990e+00 3.80 -1.337935303e+00 -1.337935303e+00 3.82 -1.307548854e+00 -1.307548854e+00 3.84 -1.277836765e+00 -1.277836765e+00 3.86 -1.248789908e+00 -1.248789908e+00 3.88 -1.220398938e+00 -1.220398938e+00 3.90 -1.192654320e+00 -1.192654320e+00 3.92 -1.165546352e+00 -1.165546352e+00 3.94 -1.139065193e+00 -1.139065193e+00 3.96 -1.113200885e+00 -1.113200885e+00 3.98 -1.087943371e+00 -1.087943371e+00 4.00 -1.063282518e+00 -1.063282518e+00 4.02 -1.039208134e+00 -1.039208134e+00 4.04 -1.015709985e+00 -1.015709985e+00 4.06 -9.927778110e-01 -9.927778110e-01 4.08 -9.704013405e-01 -9.704013405e-01 4.10 -9.485703046e-01 -9.485703046e-01 4.12 -9.272748676e-01 -9.272748676e-01 4.14 -9.065245475e-01 -9.065245475e-01 4.16 -8.863941978e-01 -8.863941978e-01 4.18 -8.670356576e-01 -8.670356576e-01 4.20 -8.486700536e-01 -8.486700536e-01 4.22 -8.315628075e-01 -8.315628075e-01 4.24 -8.159682543e-01 -8.159682543e-01 4.26 -8.020270429e-01 -8.020270429e-01 4.28 -7.895961240e-01 -7.895961240e-01 4.30 -7.779874003e-01 -7.779874003e-01 4.32 -7.655860023e-01 -7.655860023e-01 4.34 -7.502021140e-01 -7.502021140e-01 4.36 -7.344996767e-01 -7.344996767e-01 4.38 -7.191857927e-01 -7.191857927e-01 4.40 -7.042523749e-01 -7.042523749e-01 4.42 -6.896914201e-01 -6.896914201e-01 4.44 -6.754950126e-01 -6.754950126e-01 4.46 -6.616553275e-01 -6.616553275e-01 4.48 -6.481646332e-01 -6.481646332e-01 4.50 -6.350152946e-01 -6.350152946e-01 4.52 -6.221997749e-01 -6.221997749e-01 4.54 -6.097106379e-01 -6.097106379e-01 4.56 -5.975405500e-01 -5.975405500e-01 4.58 -5.856822816e-01 -5.856822816e-01 4.60 -5.741287084e-01 -5.741287084e-01 4.62 -5.628728132e-01 -5.628728132e-01 4.64 -5.519076863e-01 -5.519076863e-01 4.66 -5.412265267e-01 -5.412265267e-01 4.68 -5.308226427e-01 -5.308226427e-01 4.70 -5.206894524e-01 -5.206894524e-01 4.72 -5.108204841e-01 -5.108204841e-01 4.74 -5.012093769e-01 -5.012093769e-01 4.76 -4.918466856e-01 -4.918466856e-01 4.78 -4.826628758e-01 -4.826628758e-01 4.80 -4.734557554e-01 -4.734557554e-01 4.82 -4.638787212e-01 -4.638787212e-01 4.84 -4.533708098e-01 -4.533708098e-01 4.86 -4.409428519e-01 -4.409428519e-01 4.88 -4.247433957e-01 -4.247433957e-01 4.90 -4.013740572e-01 -4.013740572e-01 4.92 -3.650835021e-01 -3.650835021e-01 4.94 -3.073959489e-01 -3.073959489e-01 4.96 -2.188822016e-01 -2.188822016e-01 4.98 -9.856272313e-02 -9.856272313e-02 5.00 -1.077491581e-22 -1.075481674e-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 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