# 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 = AlSCuS2MgS # 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 3.498536342e+02 3.498536342e+02 1.00 3.186378106e+02 3.186378106e+02 1.02 2.893011432e+02 2.893011432e+02 1.04 2.620201239e+02 2.620201239e+02 1.06 2.368635201e+02 2.368635201e+02 1.08 2.138230937e+02 2.138230937e+02 1.10 1.928371079e+02 1.928371079e+02 1.12 1.738081562e+02 1.738081562e+02 1.14 1.566165651e+02 1.566165651e+02 1.16 1.411303568e+02 1.411303568e+02 1.18 1.272125331e+02 1.272125331e+02 1.20 1.147263015e+02 1.147263015e+02 1.22 1.035387175e+02 1.035387175e+02 1.24 9.352312470e+01 9.352312470e+01 1.26 8.456068781e+01 8.456068781e+01 1.28 7.654124811e+01 7.654124811e+01 1.30 6.936368520e+01 6.936368520e+01 1.32 6.293591999e+01 6.293591999e+01 1.34 5.717466850e+01 5.717466850e+01 1.36 5.200502919e+01 5.200502919e+01 1.38 4.735996196e+01 4.735996196e+01 1.40 4.317970891e+01 4.317970891e+01 1.42 3.941118932e+01 3.941118932e+01 1.44 3.600739199e+01 3.600739199e+01 1.46 3.292678516e+01 3.292678516e+01 1.48 3.013275320e+01 3.013275320e+01 1.50 2.759306801e+01 2.759306801e+01 1.52 2.527940071e+01 2.527940071e+01 1.54 2.316687336e+01 2.316687336e+01 1.56 2.123365236e+01 2.123365236e+01 1.58 1.946058239e+01 1.946058239e+01 1.60 1.783085798e+01 1.783085798e+01 1.62 1.632973163e+01 1.632973163e+01 1.64 1.494425516e+01 1.494425516e+01 1.66 1.366305117e+01 1.366305117e+01 1.68 1.247611261e+01 1.247611261e+01 1.70 1.137462702e+01 1.137462702e+01 1.72 1.035082294e+01 1.035082294e+01 1.74 9.397836282e+00 9.397836282e+00 1.76 8.509594045e+00 8.509594045e+00 1.78 7.680713377e+00 7.680713377e+00 1.80 6.906414247e+00 6.906414247e+00 1.82 6.182443684e+00 6.182443684e+00 1.84 5.505010357e+00 5.505010357e+00 1.86 4.870727989e+00 4.870727989e+00 1.88 4.276566370e+00 4.276566370e+00 1.90 3.719809046e+00 3.719809046e+00 1.92 3.198016647e+00 3.198016647e+00 1.94 2.708995067e+00 2.708995067e+00 1.96 2.250767875e+00 2.250767875e+00 1.98 1.821552240e+00 1.821552240e+00 2.00 1.419737522e+00 1.419737522e+00 2.02 1.043855541e+00 1.043855541e+00 2.04 6.925430306e-01 6.925430306e-01 2.06 3.645135448e-01 3.645135448e-01 2.08 5.856181084e-02 5.856181084e-02 2.10 -2.264392346e-01 -2.264392346e-01 2.12 -4.915609515e-01 -4.915609515e-01 2.14 -7.378274444e-01 -7.378274444e-01 2.16 -9.662175026e-01 -9.662175026e-01 2.18 -1.177666376e+00 -1.177666376e+00 2.20 -1.373067500e+00 -1.373067500e+00 2.22 -1.553274157e+00 -1.553274157e+00 2.24 -1.719101075e+00 -1.719101075e+00 2.26 -1.871325981e+00 -1.871325981e+00 2.28 -2.010691091e+00 -2.010691091e+00 2.30 -2.137904550e+00 -2.137904550e+00 2.32 -2.253641821e+00 -2.253641821e+00 2.34 -2.358547023e+00 -2.358547023e+00 2.36 -2.453234217e+00 -2.453234217e+00 2.38 -2.538288657e+00 -2.538288657e+00 2.40 -2.614267980e+00 -2.614267980e+00 2.42 -2.681703357e+00 -2.681703357e+00 2.44 -2.741100610e+00 -2.741100610e+00 2.46 -2.792941274e+00 -2.792941274e+00 2.48 -2.837683628e+00 -2.837683628e+00 2.50 -2.875763682e+00 -2.875763682e+00 2.52 -2.907596128e+00 -2.907596128e+00 2.54 -2.933575258e+00 -2.933575258e+00 2.56 -2.954075841e+00 -2.954075841e+00 2.58 -2.969453969e+00 -2.969453969e+00 2.60 -2.980047870e+00 -2.980047870e+00 2.62 -2.986178688e+00 -2.986178688e+00 2.64 -2.988151236e+00 -2.988151236e+00 2.66 -2.986254714e+00 -2.986254714e+00 2.68 -2.980763403e+00 -2.980763403e+00 2.70 -2.971937329e+00 -2.971937329e+00 2.72 -2.960022899e+00 -2.960022899e+00 2.74 -2.945253517e+00 -2.945253517e+00 2.76 -2.927850170e+00 -2.927850170e+00 2.78 -2.908021990e+00 -2.908021990e+00 2.80 -2.885966800e+00 -2.885966800e+00 2.82 -2.861871625e+00 -2.861871625e+00 2.84 -2.835913198e+00 -2.835913198e+00 2.86 -2.808258431e+00 -2.808258431e+00 2.88 -2.779064873e+00 -2.779064873e+00 2.90 -2.748481152e+00 -2.748481152e+00 2.92 -2.716647388e+00 -2.716647388e+00 2.94 -2.683695605e+00 -2.683695605e+00 2.96 -2.649750105e+00 -2.649750105e+00 2.98 -2.614927845e+00 -2.614927845e+00 3.00 -2.579338790e+00 -2.579338790e+00 3.02 -2.543086247e+00 -2.543086247e+00 3.04 -2.506267191e+00 -2.506267191e+00 3.06 -2.468972575e+00 -2.468972575e+00 3.08 -2.431287628e+00 -2.431287628e+00 3.10 -2.393292136e+00 -2.393292136e+00 3.12 -2.355060714e+00 -2.355060714e+00 3.14 -2.316663066e+00 -2.316663066e+00 3.16 -2.278164233e+00 -2.278164233e+00 3.18 -2.239624830e+00 -2.239624830e+00 3.20 -2.201101272e+00 -2.201101272e+00 3.22 -2.162645991e+00 -2.162645991e+00 3.24 -2.124307643e+00 -2.124307643e+00 3.26 -2.086131304e+00 -2.086131304e+00 3.28 -2.048158661e+00 -2.048158661e+00 3.30 -2.010428191e+00 -2.010428191e+00 3.32 -1.972975332e+00 -1.972975332e+00 3.34 -1.935832648e+00 -1.935832648e+00 3.36 -1.899029986e+00 -1.899029986e+00 3.38 -1.862594624e+00 -1.862594624e+00 3.40 -1.826551413e+00 -1.826551413e+00 3.42 -1.790922916e+00 -1.790922916e+00 3.44 -1.755729532e+00 -1.755729532e+00 3.46 -1.720989624e+00 -1.720989624e+00 3.48 -1.686719634e+00 -1.686719634e+00 3.50 -1.652934195e+00 -1.652934195e+00 3.52 -1.619646240e+00 -1.619646240e+00 3.54 -1.586867098e+00 -1.586867098e+00 3.56 -1.554606597e+00 -1.554606597e+00 3.58 -1.522873150e+00 -1.522873150e+00 3.60 -1.491673846e+00 -1.491673846e+00 3.62 -1.461014532e+00 -1.461014532e+00 3.64 -1.430899890e+00 -1.430899890e+00 3.66 -1.401333516e+00 -1.401333516e+00 3.68 -1.372317988e+00 -1.372317988e+00 3.70 -1.343854933e+00 -1.343854933e+00 3.72 -1.315945094e+00 -1.315945094e+00 3.74 -1.288588390e+00 -1.288588390e+00 3.76 -1.261783971e+00 -1.261783971e+00 3.78 -1.235530278e+00 -1.235530278e+00 3.80 -1.209825089e+00 -1.209825089e+00 3.82 -1.184665573e+00 -1.184665573e+00 3.84 -1.160048335e+00 -1.160048335e+00 3.86 -1.135969458e+00 -1.135969458e+00 3.88 -1.112424547e+00 -1.112424547e+00 3.90 -1.089408770e+00 -1.089408770e+00 3.92 -1.066916891e+00 -1.066916891e+00 3.94 -1.044943307e+00 -1.044943307e+00 3.96 -1.023482084e+00 -1.023482084e+00 3.98 -1.002526984e+00 -1.002526984e+00 4.00 -9.820714992e-01 -9.820714992e-01 4.02 -9.621088745e-01 -9.621088745e-01 4.04 -9.426321386e-01 -9.426321386e-01 4.06 -9.236341265e-01 -9.236341265e-01 4.08 -9.051075033e-01 -9.051075033e-01 4.10 -8.870447857e-01 -8.870447857e-01 4.12 -8.694383631e-01 -8.694383631e-01 4.14 -8.522805167e-01 -8.522805167e-01 4.16 -8.355634374e-01 -8.355634374e-01 4.18 -8.192792431e-01 -8.192792431e-01 4.20 -8.034199942e-01 -8.034199942e-01 4.22 -7.879777089e-01 -7.879777089e-01 4.24 -7.729443766e-01 -7.729443766e-01 4.26 -7.583119713e-01 -7.583119713e-01 4.28 -7.440724633e-01 -7.440724633e-01 4.30 -7.302178305e-01 -7.302178305e-01 4.32 -7.167400691e-01 -7.167400691e-01 4.34 -7.036312027e-01 -7.036312027e-01 4.36 -6.908832921e-01 -6.908832921e-01 4.38 -6.784884427e-01 -6.784884427e-01 4.40 -6.664388128e-01 -6.664388128e-01 4.42 -6.547266205e-01 -6.547266205e-01 4.44 -6.433441499e-01 -6.433441499e-01 4.46 -6.322837574e-01 -6.322837574e-01 4.48 -6.215378770e-01 -6.215378770e-01 4.50 -6.110990250e-01 -6.110990250e-01 4.52 -6.009598050e-01 -6.009598050e-01 4.54 -5.911129116e-01 -5.911129116e-01 4.56 -5.815511340e-01 -5.815511340e-01 4.58 -5.722673595e-01 -5.722673595e-01 4.60 -5.632545764e-01 -5.632545764e-01 4.62 -5.545058763e-01 -5.545058763e-01 4.64 -5.460144568e-01 -5.460144568e-01 4.66 -5.377736231e-01 -5.377736231e-01 4.68 -5.297767898e-01 -5.297767898e-01 4.70 -5.220174823e-01 -5.220174823e-01 4.72 -5.144893381e-01 -5.144893381e-01 4.74 -5.071861075e-01 -5.071861075e-01 4.76 -5.001003724e-01 -5.001003724e-01 4.78 -4.932007061e-01 -4.932007061e-01 4.80 -4.864002897e-01 -4.864002897e-01 4.82 -4.795306291e-01 -4.795306291e-01 4.84 -4.722311781e-01 -4.722311781e-01 4.86 -4.636571326e-01 -4.636571326e-01 4.88 -4.519051878e-01 -4.519051878e-01 4.90 -4.331091452e-01 -4.331091452e-01 4.92 -4.003459554e-01 -4.003459554e-01 4.94 -3.430040257e-01 -3.430040257e-01 4.96 -2.486534778e-01 -2.486534778e-01 4.98 -1.140183138e-01 -1.140183138e-01 5.00 -9.993535848e-23 -1.000782249e-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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