# 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 = AlS2CuSFeS # 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 3.744720034e+02 3.744720034e+02 1.00 3.401879048e+02 3.401879048e+02 1.02 3.088299370e+02 3.088299370e+02 1.04 2.802953018e+02 2.802953018e+02 1.06 2.544295358e+02 2.544295358e+02 1.08 2.310485092e+02 2.310485092e+02 1.10 2.099541537e+02 2.099541537e+02 1.12 1.909454499e+02 1.909454499e+02 1.14 1.738258840e+02 1.738258840e+02 1.16 1.584083686e+02 1.584083686e+02 1.18 1.445182046e+02 1.445182046e+02 1.20 1.319944726e+02 1.319944726e+02 1.22 1.206905758e+02 1.206905758e+02 1.24 1.104741320e+02 1.104741320e+02 1.26 1.012264194e+02 1.012264194e+02 1.28 9.284154822e+01 9.284154822e+01 1.30 8.522548242e+01 8.522548242e+01 1.32 7.829497982e+01 7.829497982e+01 1.34 7.197638545e+01 7.197638545e+01 1.36 6.620466170e+01 6.620466170e+01 1.38 6.092257227e+01 6.092257227e+01 1.40 5.607977505e+01 5.607977505e+01 1.42 5.163198598e+01 5.163198598e+01 1.44 4.754022231e+01 4.754022231e+01 1.46 4.377012776e+01 4.377012776e+01 1.48 4.029137377e+01 4.029137377e+01 1.50 3.707713285e+01 3.707713285e+01 1.52 3.410362305e+01 3.410362305e+01 1.54 3.134983712e+01 3.134983712e+01 1.56 2.879718664e+01 2.879718664e+01 1.58 2.642901290e+01 2.642901290e+01 1.60 2.423033066e+01 2.423033066e+01 1.62 2.218762110e+01 2.218762110e+01 1.64 2.028865522e+01 2.028865522e+01 1.66 1.852234297e+01 1.852234297e+01 1.68 1.687860462e+01 1.687860462e+01 1.70 1.534826056e+01 1.534826056e+01 1.72 1.392293668e+01 1.392293668e+01 1.74 1.259498296e+01 1.259498296e+01 1.76 1.135738598e+01 1.135738598e+01 1.78 1.020356825e+01 1.020356825e+01 1.80 9.127450240e+00 9.127450240e+00 1.82 8.123504410e+00 8.123504410e+00 1.84 7.186704078e+00 7.186704078e+00 1.86 6.312476784e+00 6.312476784e+00 1.88 5.496662708e+00 5.496662708e+00 1.90 4.735477543e+00 4.735477543e+00 1.92 4.025479120e+00 4.025479120e+00 1.94 3.363535943e+00 3.363535943e+00 1.96 2.746780408e+00 2.746780408e+00 1.98 2.172559875e+00 2.172559875e+00 2.00 1.638410671e+00 1.638410671e+00 2.02 1.142030842e+00 1.142030842e+00 2.04 6.812454031e-01 6.812454031e-01 2.06 2.539802975e-01 2.539802975e-01 2.08 -1.417316310e-01 -1.417316310e-01 2.10 -5.077472016e-01 -5.077472016e-01 2.12 -8.458192094e-01 -8.458192094e-01 2.14 -1.157602424e+00 -1.157602424e+00 2.16 -1.444659220e+00 -1.444659220e+00 2.18 -1.708464848e+00 -1.708464848e+00 2.20 -1.950412391e+00 -1.950412391e+00 2.22 -2.171817419e+00 -2.171817419e+00 2.24 -2.373922351e+00 -2.373922351e+00 2.26 -2.557900569e+00 -2.557900569e+00 2.28 -2.724860274e+00 -2.724860274e+00 2.30 -2.875848120e+00 -2.875848120e+00 2.32 -3.011852633e+00 -3.011852633e+00 2.34 -3.133807424e+00 -3.133807424e+00 2.36 -3.242594217e+00 -3.242594217e+00 2.38 -3.339045711e+00 -3.339045711e+00 2.40 -3.423948256e+00 -3.423948256e+00 2.42 -3.498044399e+00 -3.498044399e+00 2.44 -3.562035265e+00 -3.562035265e+00 2.46 -3.616582816e+00 -3.616582816e+00 2.48 -3.662311979e+00 -3.662311979e+00 2.50 -3.699809100e+00 -3.699809100e+00 2.52 -3.729614285e+00 -3.729614285e+00 2.54 -3.752235940e+00 -3.752235940e+00 2.56 -3.768156055e+00 -3.768156055e+00 2.58 -3.777831423e+00 -3.777831423e+00 2.60 -3.781694809e+00 -3.781694809e+00 2.62 -3.780156065e+00 -3.780156065e+00 2.64 -3.773603200e+00 -3.773603200e+00 2.66 -3.762403406e+00 -3.762403406e+00 2.68 -3.746904033e+00 -3.746904033e+00 2.70 -3.727433532e+00 -3.727433532e+00 2.72 -3.704302348e+00 -3.704302348e+00 2.74 -3.677803776e+00 -3.677803776e+00 2.76 -3.648214786e+00 -3.648214786e+00 2.78 -3.615796806e+00 -3.615796806e+00 2.80 -3.580796467e+00 -3.580796467e+00 2.82 -3.543446327e+00 -3.543446327e+00 2.84 -3.503965552e+00 -3.503965552e+00 2.86 -3.462560571e+00 -3.462560571e+00 2.88 -3.419425705e+00 -3.419425705e+00 2.90 -3.374743758e+00 -3.374743758e+00 2.92 -3.328686847e+00 -3.328686847e+00 2.94 -3.281422704e+00 -3.281422704e+00 2.96 -3.233123833e+00 -3.233123833e+00 2.98 -3.183965824e+00 -3.183965824e+00 3.00 -3.134117613e+00 -3.134117613e+00 3.02 -3.083718488e+00 -3.083718488e+00 3.04 -3.032832867e+00 -3.032832867e+00 3.06 -2.981372512e+00 -2.981372512e+00 3.08 -2.929331283e+00 -2.929331283e+00 3.10 -2.877049087e+00 -2.877049087e+00 3.12 -2.824617302e+00 -2.824617302e+00 3.14 -2.772118533e+00 -2.772118533e+00 3.16 -2.719629570e+00 -2.719629570e+00 3.18 -2.667221699e+00 -2.667221699e+00 3.20 -2.614960998e+00 -2.614960998e+00 3.22 -2.562908617e+00 -2.562908617e+00 3.24 -2.511121048e+00 -2.511121048e+00 3.26 -2.459650380e+00 -2.459650380e+00 3.28 -2.408544543e+00 -2.408544543e+00 3.30 -2.357847539e+00 -2.357847539e+00 3.32 -2.307599663e+00 -2.307599663e+00 3.34 -2.257837711e+00 -2.257837711e+00 3.36 -2.208595184e+00 -2.208595184e+00 3.38 -2.159902474e+00 -2.159902474e+00 3.40 -2.111787046e+00 -2.111787046e+00 3.42 -2.064273608e+00 -2.064273608e+00 3.44 -2.017384279e+00 -2.017384279e+00 3.46 -1.971138739e+00 -1.971138739e+00 3.48 -1.925554379e+00 -1.925554379e+00 3.50 -1.880646439e+00 -1.880646439e+00 3.52 -1.836428145e+00 -1.836428145e+00 3.54 -1.792910830e+00 -1.792910830e+00 3.56 -1.750104056e+00 -1.750104056e+00 3.58 -1.708015730e+00 -1.708015730e+00 3.60 -1.666652207e+00 -1.666652207e+00 3.62 -1.626018397e+00 -1.626018397e+00 3.64 -1.586117858e+00 -1.586117858e+00 3.66 -1.546952890e+00 -1.546952890e+00 3.68 -1.508524620e+00 -1.508524620e+00 3.70 -1.470833087e+00 -1.470833087e+00 3.72 -1.433877317e+00 -1.433877317e+00 3.74 -1.397655400e+00 -1.397655400e+00 3.76 -1.362164556e+00 -1.362164556e+00 3.78 -1.327401204e+00 -1.327401204e+00 3.80 -1.293361021e+00 -1.293361021e+00 3.82 -1.260039007e+00 -1.260039007e+00 3.84 -1.227429532e+00 -1.227429532e+00 3.86 -1.195526395e+00 -1.195526395e+00 3.88 -1.164322873e+00 -1.164322873e+00 3.90 -1.133811763e+00 -1.133811763e+00 3.92 -1.103985432e+00 -1.103985432e+00 3.94 -1.074835853e+00 -1.074835853e+00 3.96 -1.046354649e+00 -1.046354649e+00 3.98 -1.018533124e+00 -1.018533124e+00 4.00 -9.913623040e-01 -9.913623040e-01 4.02 -9.648329638e-01 -9.648329638e-01 4.04 -9.389356603e-01 -9.389356603e-01 4.06 -9.136607608e-01 -9.136607608e-01 4.08 -8.889984688e-01 -8.889984688e-01 4.10 -8.649388500e-01 -8.649388500e-01 4.12 -8.414723257e-01 -8.414723257e-01 4.14 -8.186116326e-01 -8.186116326e-01 4.16 -7.964487369e-01 -7.964487369e-01 4.18 -7.751695303e-01 -7.751695303e-01 4.20 -7.550151983e-01 -7.550151983e-01 4.22 -7.361655912e-01 -7.361655912e-01 4.24 -7.185509452e-01 -7.185509452e-01 4.26 -7.017607208e-01 -7.017607208e-01 4.28 -6.855666535e-01 -6.855666535e-01 4.30 -6.719515947e-01 -6.719515947e-01 4.32 -6.705014405e-01 -6.705014405e-01 4.34 -6.657246135e-01 -6.657246135e-01 4.36 -6.505478119e-01 -6.505478119e-01 4.38 -6.357808096e-01 -6.357808096e-01 4.40 -6.214140620e-01 -6.214140620e-01 4.42 -6.074381377e-01 -6.074381377e-01 4.44 -5.938437240e-01 -5.938437240e-01 4.46 -5.806216318e-01 -5.806216318e-01 4.48 -5.677627997e-01 -5.677627997e-01 4.50 -5.552582981e-01 -5.552582981e-01 4.52 -5.430993328e-01 -5.430993328e-01 4.54 -5.312772476e-01 -5.312772476e-01 4.56 -5.197835270e-01 -5.197835270e-01 4.58 -5.086097986e-01 -5.086097986e-01 4.60 -4.977478345e-01 -4.977478345e-01 4.62 -4.871895533e-01 -4.871895533e-01 4.64 -4.769270208e-01 -4.769270208e-01 4.66 -4.669524514e-01 -4.669524514e-01 4.68 -4.572582080e-01 -4.572582080e-01 4.70 -4.478368032e-01 -4.478368032e-01 4.72 -4.386808987e-01 -4.386808987e-01 4.74 -4.297833054e-01 -4.297833054e-01 4.76 -4.211375361e-01 -4.211375361e-01 4.78 -4.127497648e-01 -4.127497648e-01 4.80 -4.046605355e-01 -4.046605355e-01 4.82 -3.969310435e-01 -3.969310435e-01 4.84 -3.895385325e-01 -3.895385325e-01 4.86 -3.820910540e-01 -3.820910540e-01 4.88 -3.732613601e-01 -3.732613601e-01 4.90 -3.598863610e-01 -3.598863610e-01 4.92 -3.358497445e-01 -3.358497445e-01 4.94 -2.913282139e-01 -2.913282139e-01 4.96 -2.142352335e-01 -2.142352335e-01 4.98 -9.981349401e-02 -9.981349401e-02 5.00 -1.256162763e-22 -1.262453267e-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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