# 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 = AlS2CuSSiS # 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 3.828826573e+02 3.828826573e+02 1.00 3.522343839e+02 3.522343839e+02 1.02 3.237481469e+02 3.237481469e+02 1.04 2.973952158e+02 2.973952158e+02 1.06 2.731044549e+02 2.731044549e+02 1.08 2.507770823e+02 2.507770823e+02 1.10 2.302976383e+02 2.302976383e+02 1.12 2.115420202e+02 2.115420202e+02 1.14 1.943832814e+02 1.943832814e+02 1.16 1.786957256e+02 1.786957256e+02 1.18 1.643577093e+02 1.643577093e+02 1.20 1.512534767e+02 1.512534767e+02 1.22 1.392742725e+02 1.392742725e+02 1.24 1.283189263e+02 1.283189263e+02 1.26 1.182940558e+02 1.182940558e+02 1.28 1.091139980e+02 1.091139980e+02 1.30 1.007005586e+02 1.007005586e+02 1.32 9.298263790e+01 9.298263790e+01 1.34 8.589578467e+01 8.589578467e+01 1.36 7.938171288e+01 7.938171288e+01 1.38 7.338780341e+01 7.338780341e+01 1.40 6.786661230e+01 6.786661230e+01 1.42 6.277539595e+01 6.277539595e+01 1.44 5.807566036e+01 5.807566036e+01 1.46 5.373274152e+01 5.373274152e+01 1.48 4.971541725e+01 4.971541725e+01 1.50 4.599555200e+01 4.599555200e+01 1.52 4.254777486e+01 4.254777486e+01 1.54 3.934918818e+01 3.934918818e+01 1.56 3.637910603e+01 3.637910603e+01 1.58 3.361882047e+01 3.361882047e+01 1.60 3.105139245e+01 3.105139245e+01 1.62 2.866146621e+01 2.866146621e+01 1.64 2.643510431e+01 2.643510431e+01 1.66 2.435964115e+01 2.435964115e+01 1.68 2.242355338e+01 2.242355338e+01 1.70 2.061634494e+01 2.061634494e+01 1.72 1.892844511e+01 1.892844511e+01 1.74 1.735111835e+01 1.735111835e+01 1.76 1.587638409e+01 1.587638409e+01 1.78 1.449694548e+01 1.449694548e+01 1.80 1.320612606e+01 1.320612606e+01 1.82 1.199781324e+01 1.199781324e+01 1.84 1.086640772e+01 1.086640772e+01 1.86 9.806778372e+00 9.806778372e+00 1.88 8.814221472e+00 8.814221472e+00 1.90 7.884424209e+00 7.884424209e+00 1.92 7.013431615e+00 7.013431615e+00 1.94 6.197616628e+00 6.197616628e+00 1.96 5.433652814e+00 5.433652814e+00 1.98 4.718486014e+00 4.718486014e+00 2.00 4.049304871e+00 4.049304871e+00 2.02 3.423507959e+00 3.423507959e+00 2.04 2.838663433e+00 2.838663433e+00 2.06 2.292473642e+00 2.292473642e+00 2.08 1.782772901e+00 1.782772901e+00 2.10 1.307516924e+00 1.307516924e+00 2.12 8.647730886e-01 8.647730886e-01 2.14 4.527140392e-01 4.527140392e-01 2.16 6.961170338e-02 6.961170338e-02 2.18 -2.861683196e-01 -2.861683196e-01 2.20 -6.161720316e-01 -6.161720316e-01 2.22 -9.218619847e-01 -9.218619847e-01 2.24 -1.204621926e+00 -1.204621926e+00 2.26 -1.465761169e+00 -1.465761169e+00 2.28 -1.706518704e+00 -1.706518704e+00 2.30 -1.928067058e+00 -1.928067058e+00 2.32 -2.131515932e+00 -2.131515932e+00 2.34 -2.317915628e+00 -2.317915628e+00 2.36 -2.488260265e+00 -2.488260265e+00 2.38 -2.643490823e+00 -2.643490823e+00 2.40 -2.784498003e+00 -2.784498003e+00 2.42 -2.912124922e+00 -2.912124922e+00 2.44 -3.027169663e+00 -3.027169663e+00 2.46 -3.130387673e+00 -3.130387673e+00 2.48 -3.222494033e+00 -3.222494033e+00 2.50 -3.304161788e+00 -3.304161788e+00 2.52 -3.376013740e+00 -3.376013740e+00 2.54 -3.438638005e+00 -3.438638005e+00 2.56 -3.492593674e+00 -3.492593674e+00 2.58 -3.538412108e+00 -3.538412108e+00 2.60 -3.576598186e+00 -3.576598186e+00 2.62 -3.607631494e+00 -3.607631494e+00 2.64 -3.631967473e+00 -3.631967473e+00 2.66 -3.650038506e+00 -3.650038506e+00 2.68 -3.662254974e+00 -3.662254974e+00 2.70 -3.669006251e+00 -3.669006251e+00 2.72 -3.670661672e+00 -3.670661672e+00 2.74 -3.667571448e+00 -3.667571448e+00 2.76 -3.660067550e+00 -3.660067550e+00 2.78 -3.648464547e+00 -3.648464547e+00 2.80 -3.633060418e+00 -3.633060418e+00 2.82 -3.614137320e+00 -3.614137320e+00 2.84 -3.591962326e+00 -3.591962326e+00 2.86 -3.566788134e+00 -3.566788134e+00 2.88 -3.538853741e+00 -3.538853741e+00 2.90 -3.508385090e+00 -3.508385090e+00 2.92 -3.475595688e+00 -3.475595688e+00 2.94 -3.440687197e+00 -3.440687197e+00 2.96 -3.403849998e+00 -3.403849998e+00 2.98 -3.365263735e+00 -3.365263735e+00 3.00 -3.325097829e+00 -3.325097829e+00 3.02 -3.283511969e+00 -3.283511969e+00 3.04 -3.240656590e+00 -3.240656590e+00 3.06 -3.196673319e+00 -3.196673319e+00 3.08 -3.151695409e+00 -3.151695409e+00 3.10 -3.105848149e+00 -3.105848149e+00 3.12 -3.059249257e+00 -3.059249257e+00 3.14 -3.012009254e+00 -3.012009254e+00 3.16 -2.964231829e+00 -2.964231829e+00 3.18 -2.916014173e+00 -2.916014173e+00 3.20 -2.867447312e+00 -2.867447312e+00 3.22 -2.818616416e+00 -2.818616416e+00 3.24 -2.769601099e+00 -2.769601099e+00 3.26 -2.720475701e+00 -2.720475701e+00 3.28 -2.671309562e+00 -2.671309562e+00 3.30 -2.622167278e+00 -2.622167278e+00 3.32 -2.573108948e+00 -2.573108948e+00 3.34 -2.524190414e+00 -2.524190414e+00 3.36 -2.475463478e+00 -2.475463478e+00 3.38 -2.426976122e+00 -2.426976122e+00 3.40 -2.378772711e+00 -2.378772711e+00 3.42 -2.330894185e+00 -2.330894185e+00 3.44 -2.283378247e+00 -2.283378247e+00 3.46 -2.236259538e+00 -2.236259538e+00 3.48 -2.189569806e+00 -2.189569806e+00 3.50 -2.143338066e+00 -2.143338066e+00 3.52 -2.097590752e+00 -2.097590752e+00 3.54 -2.052351865e+00 -2.052351865e+00 3.56 -2.007643106e+00 -2.007643106e+00 3.58 -1.963484014e+00 -1.963484014e+00 3.60 -1.919892085e+00 -1.919892085e+00 3.62 -1.876882897e+00 -1.876882897e+00 3.64 -1.834470218e+00 -1.834470218e+00 3.66 -1.792666118e+00 -1.792666118e+00 3.68 -1.751481068e+00 -1.751481068e+00 3.70 -1.710924041e+00 -1.710924041e+00 3.72 -1.671002599e+00 -1.671002599e+00 3.74 -1.631722988e+00 -1.631722988e+00 3.76 -1.593090215e+00 -1.593090215e+00 3.78 -1.555108132e+00 -1.555108132e+00 3.80 -1.517779506e+00 -1.517779506e+00 3.82 -1.481106098e+00 -1.481106098e+00 3.84 -1.445088722e+00 -1.445088722e+00 3.86 -1.409727315e+00 -1.409727315e+00 3.88 -1.375020996e+00 -1.375020996e+00 3.90 -1.340968124e+00 -1.340968124e+00 3.92 -1.307566352e+00 -1.307566352e+00 3.94 -1.274812679e+00 -1.274812679e+00 3.96 -1.242703501e+00 -1.242703501e+00 3.98 -1.211234653e+00 -1.211234653e+00 4.00 -1.180401456e+00 -1.180401456e+00 4.02 -1.150198759e+00 -1.150198759e+00 4.04 -1.120620975e+00 -1.120620975e+00 4.06 -1.091662123e+00 -1.091662123e+00 4.08 -1.063315856e+00 -1.063315856e+00 4.10 -1.035575501e+00 -1.035575501e+00 4.12 -1.008434253e+00 -1.008434253e+00 4.14 -9.818931999e-01 -9.818931999e-01 4.16 -9.559818804e-01 -9.559818804e-01 4.18 -9.307530102e-01 -9.307530102e-01 4.20 -9.062148097e-01 -9.062148097e-01 4.22 -8.821456755e-01 -8.821456755e-01 4.24 -8.577705463e-01 -8.577705463e-01 4.26 -8.314697313e-01 -8.314697313e-01 4.28 -8.012282837e-01 -8.012282837e-01 4.30 -7.676065310e-01 -7.676065310e-01 4.32 -7.418402182e-01 -7.418402182e-01 4.34 -7.264703829e-01 -7.264703829e-01 4.36 -7.077440362e-01 -7.077440362e-01 4.38 -6.894808019e-01 -6.894808019e-01 4.40 -6.716715657e-01 -6.716715657e-01 4.42 -6.543072493e-01 -6.543072493e-01 4.44 -6.373788199e-01 -6.373788199e-01 4.46 -6.208772993e-01 -6.208772993e-01 4.48 -6.047937723e-01 -6.047937723e-01 4.50 -5.891193938e-01 -5.891193938e-01 4.52 -5.738453962e-01 -5.738453962e-01 4.54 -5.589630959e-01 -5.589630959e-01 4.56 -5.444638988e-01 -5.444638988e-01 4.58 -5.303393061e-01 -5.303393061e-01 4.60 -5.165809189e-01 -5.165809189e-01 4.62 -5.031804426e-01 -5.031804426e-01 4.64 -4.901296910e-01 -4.901296910e-01 4.66 -4.774205899e-01 -4.774205899e-01 4.68 -4.650451803e-01 -4.650451803e-01 4.70 -4.529956207e-01 -4.529956207e-01 4.72 -4.412641903e-01 -4.412641903e-01 4.74 -4.298432905e-01 -4.298432905e-01 4.76 -4.187282121e-01 -4.187282121e-01 4.78 -4.079713647e-01 -4.079713647e-01 4.80 -3.977691756e-01 -3.977691756e-01 4.82 -3.884598301e-01 -3.884598301e-01 4.84 -3.804024286e-01 -3.804024286e-01 4.86 -3.736354272e-01 -3.736354272e-01 4.88 -3.671883318e-01 -3.671883318e-01 4.90 -3.579694035e-01 -3.579694035e-01 4.92 -3.393411935e-01 -3.393411935e-01 4.94 -3.000130632e-01 -3.000130632e-01 4.96 -2.252866341e-01 -2.252866341e-01 4.98 -1.073205057e-01 -1.073205057e-01 5.00 -1.015287694e-22 -1.013412427e-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 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