# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrId2Na # 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 5.653786772e+03 5.653786772e+03 1.32 4.941862490e+03 nan 1.34 4.332571570e+03 4.332571570e+03 1.36 3.809401173e+03 3.809401173e+03 1.38 3.358944677e+03 3.358944677e+03 1.40 2.969984584e+03 2.969984584e+03 1.42 2.633298169e+03 2.633298169e+03 1.44 2.341013869e+03 2.341013869e+03 1.46 2.086588010e+03 2.086588010e+03 1.48 1.864652940e+03 1.864652940e+03 1.50 1.670464879e+03 1.670464879e+03 1.52 1.500132201e+03 1.500132201e+03 1.54 1.350544735e+03 1.350544735e+03 1.56 1.218679526e+03 1.218679526e+03 1.58 1.102159913e+03 1.102159913e+03 1.60 9.990002622e+02 9.990002622e+02 1.62 9.074589275e+02 9.074589275e+02 1.64 8.260084151e+02 8.260084151e+02 1.66 7.533767699e+02 7.533767699e+02 1.68 6.885173422e+02 6.885173422e+02 1.70 6.304413603e+02 6.304413603e+02 1.72 5.783355355e+02 5.783355355e+02 1.74 5.314609654e+02 5.314609654e+02 1.76 4.892231230e+02 4.892231230e+02 1.78 4.510732313e+02 4.510732313e+02 1.80 4.165424401e+02 4.165424401e+02 1.82 3.852263148e+02 3.852263148e+02 1.84 3.567701058e+02 3.567701058e+02 1.86 3.308683856e+02 3.308683856e+02 1.88 3.072465283e+02 3.072465283e+02 1.90 2.856636793e+02 2.856636793e+02 1.92 2.659110545e+02 2.659110545e+02 1.94 2.478062319e+02 2.478062319e+02 1.96 2.311877223e+02 2.311877223e+02 1.98 2.159123837e+02 2.159123837e+02 2.00 2.018475895e+02 2.018475895e+02 2.02 1.888698193e+02 1.888698193e+02 2.04 1.768821468e+02 1.768821468e+02 2.06 1.657944687e+02 1.657944687e+02 2.08 1.555254724e+02 1.555254724e+02 2.10 1.460018696e+02 1.460018696e+02 2.12 1.371644771e+02 1.371644771e+02 2.14 1.289547560e+02 1.289547560e+02 2.16 1.213141539e+02 1.213141539e+02 2.18 1.141954713e+02 1.141954713e+02 2.20 1.075560809e+02 1.075560809e+02 2.22 1.013571083e+02 1.013571083e+02 2.24 9.556285129e+01 9.556285129e+01 2.26 9.014216942e+01 9.014216942e+01 2.28 8.506672298e+01 8.506672298e+01 2.30 8.030981091e+01 8.030981091e+01 2.32 7.584821385e+01 7.584821385e+01 2.34 7.166111542e+01 7.166111542e+01 2.36 6.772599055e+01 6.772599055e+01 2.38 6.402269122e+01 6.402269122e+01 2.40 6.053528815e+01 6.053528815e+01 2.42 5.724864537e+01 5.724864537e+01 2.44 5.414843738e+01 5.414843738e+01 2.46 5.122197159e+01 5.122197159e+01 2.48 4.845759193e+01 4.845759193e+01 2.50 4.584458785e+01 4.584458785e+01 2.52 4.337322769e+01 4.337322769e+01 2.54 4.103459107e+01 4.103459107e+01 2.56 3.882074965e+01 3.882074965e+01 2.58 3.672496445e+01 3.672496445e+01 2.60 3.473827473e+01 3.473827473e+01 2.62 3.285536465e+01 3.285536465e+01 2.64 3.107099202e+01 3.107099202e+01 2.66 2.937974489e+01 2.937974489e+01 2.68 2.777668796e+01 2.777668796e+01 2.70 2.625720938e+01 2.625720938e+01 2.72 2.481701303e+01 2.481701303e+01 2.74 2.345207423e+01 2.345207423e+01 2.76 2.215862083e+01 2.215862083e+01 2.78 2.093306723e+01 2.093306723e+01 2.80 1.977202290e+01 1.977202290e+01 2.82 1.867223718e+01 1.867223718e+01 2.84 1.762995693e+01 1.762995693e+01 2.86 1.664268728e+01 1.664268728e+01 2.88 1.570834687e+01 1.570834687e+01 2.90 1.482414450e+01 1.482414450e+01 2.92 1.398755302e+01 1.398755302e+01 2.94 1.319526671e+01 1.319526671e+01 2.96 1.244557612e+01 1.244557612e+01 2.98 1.173625237e+01 1.173625237e+01 3.00 1.106506308e+01 1.106506308e+01 3.02 1.042994133e+01 1.042994133e+01 3.04 9.828853305e+00 9.828853305e+00 3.06 9.259858478e+00 9.259858478e+00 3.08 8.721108657e+00 8.721108657e+00 3.10 8.210847630e+00 8.210847630e+00 3.12 7.727411116e+00 7.727411116e+00 3.14 7.269400878e+00 7.269400878e+00 3.16 6.835148678e+00 6.835148678e+00 3.18 6.423182249e+00 6.423182249e+00 3.20 6.032205141e+00 6.032205141e+00 3.22 5.661125182e+00 5.661125182e+00 3.24 5.308819299e+00 5.308819299e+00 3.26 4.974243274e+00 4.974243274e+00 3.28 4.656437045e+00 4.656437045e+00 3.30 4.354516834e+00 4.354516834e+00 3.32 4.067669750e+00 4.067669750e+00 3.34 3.795147962e+00 3.795147962e+00 3.36 3.536262606e+00 3.536262606e+00 3.38 3.290378624e+00 3.290378624e+00 3.40 3.056905269e+00 3.056905269e+00 3.42 2.835293582e+00 2.835293582e+00 3.44 2.625029543e+00 2.625029543e+00 3.46 2.425628542e+00 2.425628542e+00 3.48 2.236631027e+00 2.236631027e+00 3.50 2.057611922e+00 2.057611922e+00 3.52 1.888134598e+00 1.888134598e+00 3.54 1.727791167e+00 1.727791167e+00 3.56 1.576185992e+00 1.576185992e+00 3.58 1.432933670e+00 1.432933670e+00 3.60 1.297657494e+00 1.297657494e+00 3.62 1.169988680e+00 1.169988680e+00 3.64 1.049566020e+00 1.049566020e+00 3.66 9.360358728e-01 9.360358728e-01 3.68 8.288867824e-01 8.288867824e-01 3.70 7.279689191e-01 7.279689191e-01 3.72 6.325944522e-01 6.325944522e-01 3.74 5.427729525e-01 5.427729525e-01 3.76 4.583372119e-01 4.583372119e-01 3.78 3.789627115e-01 3.789627115e-01 3.80 3.043418629e-01 3.043418629e-01 3.82 2.341839270e-01 2.341839270e-01 3.84 1.682148900e-01 1.682148900e-01 3.86 1.061772825e-01 1.061772825e-01 3.88 4.782993104e-02 4.782993104e-02 3.90 -7.052367788e-03 -7.052367788e-03 3.92 -5.867925503e-02 -5.867925503e-02 3.94 -1.072453011e-01 -1.072453011e-01 3.96 -1.529418997e-01 -1.529418997e-01 3.98 -1.959704095e-01 -1.959704095e-01 4.00 -2.364259500e-01 -2.364259500e-01 4.02 -2.744511095e-01 -2.744511095e-01 4.04 -3.101724631e-01 -3.101724631e-01 4.06 -3.437112154e-01 -3.437112154e-01 4.08 -3.751812515e-01 -3.751812515e-01 4.10 -4.046836502e-01 -4.046836502e-01 4.12 -4.323111671e-01 -4.323111671e-01 4.14 -4.581493076e-01 -4.581493076e-01 4.16 -4.822750589e-01 -4.822750589e-01 4.18 -5.047643507e-01 -5.047643507e-01 4.20 -5.256857459e-01 -5.256857459e-01 4.22 -5.451831584e-01 -5.451831584e-01 4.24 -5.632452412e-01 -5.632452412e-01 4.26 -5.799025871e-01 -5.799025871e-01 4.28 -5.952136155e-01 -5.952136155e-01 4.30 -6.092339657e-01 -6.092339657e-01 4.32 -6.220168685e-01 -6.220168685e-01 4.34 -6.336134511e-01 -6.336134511e-01 4.36 -6.440729776e-01 -6.440729776e-01 4.38 -6.534430344e-01 -6.534430344e-01 4.40 -6.617696647e-01 -6.617696647e-01 4.42 -6.690974609e-01 -6.690974609e-01 4.44 -6.754696211e-01 -6.754696211e-01 4.46 -6.809279779e-01 -6.809279779e-01 4.48 -6.856370297e-01 -6.856370297e-01 4.50 -6.898199466e-01 -6.898199466e-01 4.52 -6.931968054e-01 -6.931968054e-01 4.54 -6.957401653e-01 -6.957401653e-01 4.56 -6.974944903e-01 -6.974944903e-01 4.58 -6.985000358e-01 -6.985000358e-01 4.60 -6.988011199e-01 -6.988011199e-01 4.62 -6.984353235e-01 -6.984353235e-01 4.64 -6.974376672e-01 -6.974376672e-01 4.66 -6.958408786e-01 -6.958408786e-01 4.68 -6.936755305e-01 -6.936755305e-01 4.70 -6.909701789e-01 -6.909701789e-01 4.72 -6.877515024e-01 -6.877515024e-01 4.74 -6.840444400e-01 -6.840444400e-01 4.76 -6.798722008e-01 -6.798722008e-01 4.78 -6.752566025e-01 -6.752566025e-01 4.80 -6.702184127e-01 -6.702184127e-01 4.82 -6.647769611e-01 -6.647769611e-01 4.84 -6.589505041e-01 -6.589505041e-01 4.86 -6.527563489e-01 -6.527563489e-01 4.88 -6.462109725e-01 -6.462109725e-01 4.90 -6.393301355e-01 -6.393301355e-01 4.92 -6.321289898e-01 -6.321289898e-01 4.94 -6.246221801e-01 -6.246221801e-01 4.96 -6.168238752e-01 -6.168238752e-01 4.98 -6.087477741e-01 -6.087477741e-01 5.00 -6.004078379e-01 -6.004078379e-01 5.02 -5.918175385e-01 -5.918175385e-01 5.04 -5.829902284e-01 -5.829902284e-01 5.06 -5.739391928e-01 -5.739391928e-01 5.08 -5.646776916e-01 -5.646776916e-01 5.10 -5.552189932e-01 -5.552189932e-01 5.12 -5.455763986e-01 -5.455763986e-01 5.14 -5.357632575e-01 -5.357632575e-01 5.16 -5.257929756e-01 -5.257929756e-01 5.18 -5.156790153e-01 -5.156790153e-01 5.20 -5.054348877e-01 -5.054348877e-01 5.22 -4.950741395e-01 -4.950741395e-01 5.24 -4.846103333e-01 -4.846103333e-01 5.26 -4.740570239e-01 -4.740570239e-01 5.28 -4.634277294e-01 -4.634277294e-01 5.30 -4.527359006e-01 -4.527359006e-01 5.32 -4.419948864e-01 -4.419948864e-01 5.34 -4.312178997e-01 -4.312178997e-01 5.36 -4.204179809e-01 -4.204179809e-01 5.38 -4.096079633e-01 -4.096079633e-01 5.40 -3.988004384e-01 -3.988004384e-01 5.42 -3.880077233e-01 -3.880077233e-01 5.44 -3.772418305e-01 -3.772418305e-01 5.46 -3.665144403e-01 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-1.310884361e-01 -1.310884361e-01 6.00 -1.243725015e-01 -1.243725015e-01