# 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 = Br2ClLi # 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 2.435019729e+05 2.435019729e+05 1.24 1.921947550e+05 1.921947550e+05 1.26 1.522532238e+05 1.522532238e+05 1.28 1.210393948e+05 1.210393948e+05 1.30 9.655479225e+04 9.655479225e+04 1.32 7.727897847e+04 7.727897847e+04 1.34 6.205076109e+04 6.205076109e+04 1.36 4.997930290e+04 4.997930290e+04 1.38 4.037873202e+04 4.037873202e+04 1.40 3.271887090e+04 3.271887090e+04 1.42 2.658850572e+04 2.658850572e+04 1.44 2.166748277e+04 2.166748277e+04 1.46 1.770575724e+04 1.770575724e+04 1.48 1.450726172e+04 1.450726172e+04 1.50 1.191781346e+04 1.191781346e+04 1.52 9.815861978e+03 9.815861978e+03 1.54 8.105195678e+03 8.105195678e+03 1.56 6.709442253e+03 6.709442253e+03 1.58 5.567786364e+03 5.567786364e+03 1.60 4.631713336e+03 4.631713336e+03 1.62 3.862395048e+03 3.862395048e+03 1.64 3.228654210e+03 3.228654210e+03 1.66 2.705417959e+03 2.705417959e+03 1.68 2.272434031e+03 2.272434031e+03 1.70 1.913340970e+03 1.913340970e+03 1.72 1.614913138e+03 1.614913138e+03 1.74 1.366371038e+03 1.366371038e+03 1.76 1.158941577e+03 1.158941577e+03 1.78 9.854648445e+02 9.854648445e+02 1.80 8.400820051e+02 8.400820051e+02 1.82 7.179728293e+02 7.179728293e+02 1.84 6.152224664e+02 6.152224664e+02 1.86 5.285895901e+02 5.285895901e+02 1.88 4.553978370e+02 4.553978370e+02 1.90 3.934342040e+02 3.934342040e+02 1.92 3.408692260e+02 3.408692260e+02 1.94 2.961848834e+02 2.961848834e+02 1.96 2.581199226e+02 2.581199226e+02 1.98 2.256182203e+02 2.256182203e+02 2.00 1.978105340e+02 1.978105340e+02 2.02 1.739641653e+02 1.739641653e+02 2.04 1.534716710e+02 1.534716710e+02 2.06 1.358193460e+02 1.358193460e+02 2.08 1.205783369e+02 1.205783369e+02 2.10 1.073874958e+02 1.073874958e+02 2.12 9.594214261e+01 9.594214261e+01 2.14 8.598626475e+01 8.598626475e+01 2.16 7.730297739e+01 7.730297739e+01 2.18 6.970802868e+01 6.970802868e+01 2.20 6.304512585e+01 6.304512585e+01 2.22 5.718624549e+01 5.718624549e+01 2.24 5.201928439e+01 5.201928439e+01 2.26 4.744760995e+01 4.744760995e+01 2.28 4.339170693e+01 4.339170693e+01 2.30 3.978228209e+01 3.978228209e+01 2.32 3.655985887e+01 3.655985887e+01 2.34 3.367285980e+01 3.367285980e+01 2.36 3.107919313e+01 3.107919313e+01 2.38 2.874172805e+01 2.874172805e+01 2.40 2.662855899e+01 2.662855899e+01 2.42 2.471229517e+01 2.471229517e+01 2.44 2.296897180e+01 2.296897180e+01 2.46 2.137849199e+01 2.137849199e+01 2.48 1.992385309e+01 1.992385309e+01 2.50 1.858939028e+01 1.858939028e+01 2.52 1.736340584e+01 1.736340584e+01 2.54 1.623460912e+01 1.623460912e+01 2.56 1.519323207e+01 1.519323207e+01 2.58 1.423075040e+01 1.423075040e+01 2.60 1.333970190e+01 1.333970190e+01 2.62 1.251356069e+01 1.251356069e+01 2.64 1.174651907e+01 1.174651907e+01 2.66 1.103355846e+01 1.103355846e+01 2.68 1.036901988e+01 1.036901988e+01 2.70 9.749586497e+00 9.749586497e+00 2.72 9.172359339e+00 9.172359339e+00 2.74 8.634108453e+00 8.634108453e+00 2.76 8.131754589e+00 8.131754589e+00 2.78 7.662465848e+00 7.662465848e+00 2.80 7.223664909e+00 7.223664909e+00 2.82 6.812988194e+00 6.812988194e+00 2.84 6.428255715e+00 6.428255715e+00 2.86 6.067308514e+00 6.067308514e+00 2.88 5.728429051e+00 5.728429051e+00 2.90 5.409918282e+00 5.409918282e+00 2.92 5.110158903e+00 5.110158903e+00 2.94 4.827656731e+00 4.827656731e+00 2.96 4.560857048e+00 4.560857048e+00 2.98 4.308479448e+00 4.308479448e+00 3.00 4.069532403e+00 4.069532403e+00 3.02 3.843093077e+00 3.843093077e+00 3.04 3.628205548e+00 3.628205548e+00 3.06 3.424015453e+00 3.424015453e+00 3.08 3.229749446e+00 3.229749446e+00 3.10 3.044728720e+00 3.044728720e+00 3.12 2.868359497e+00 2.868359497e+00 3.14 2.700122065e+00 2.700122065e+00 3.16 2.539562539e+00 2.539562539e+00 3.18 2.386284286e+00 2.386284286e+00 3.20 2.239939247e+00 2.239939247e+00 3.22 2.100172771e+00 2.100172771e+00 3.24 1.966754832e+00 1.966754832e+00 3.26 1.839444097e+00 1.839444097e+00 3.28 1.718004962e+00 1.718004962e+00 3.30 1.602212485e+00 1.602212485e+00 3.32 1.491848836e+00 1.491848836e+00 3.34 1.386699433e+00 1.386699433e+00 3.36 1.286549906e+00 1.286549906e+00 3.38 1.191185417e+00 1.191185417e+00 3.40 1.100386573e+00 1.100386573e+00 3.42 1.013932985e+00 1.013932985e+00 3.44 9.315436588e-01 9.315436588e-01 3.46 8.529645368e-01 8.529645368e-01 3.48 7.780889828e-01 7.780889828e-01 3.50 7.067024349e-01 7.067024349e-01 3.52 6.381243280e-01 6.381243280e-01 3.54 5.724432320e-01 5.724432320e-01 3.56 5.098089925e-01 5.098089925e-01 3.58 4.499996577e-01 4.499996577e-01 3.60 3.928131841e-01 3.928131841e-01 3.62 3.380673974e-01 3.380673974e-01 3.64 2.855996551e-01 2.855996551e-01 3.66 2.352662249e-01 2.352662249e-01 3.68 1.869414023e-01 1.869414023e-01 3.70 1.405164005e-01 1.405164005e-01 3.72 9.581746275e-02 9.581746275e-02 3.74 5.284232286e-02 5.284232286e-02 3.76 1.154557800e-02 1.154557800e-02 3.78 -2.813075400e-02 -2.813075400e-02 3.80 -6.623482692e-02 -6.623482692e-02 3.82 -1.028065628e-01 -1.028065628e-01 3.84 -1.378791765e-01 -1.378791765e-01 3.86 -1.714805988e-01 -1.714805988e-01 3.88 -2.036415054e-01 -2.036415054e-01 3.90 -2.344434973e-01 -2.344434973e-01 3.92 -2.639573606e-01 -2.639573606e-01 3.94 -2.920511157e-01 -2.920511157e-01 3.96 -3.187468667e-01 -3.187468667e-01 3.98 -3.440666065e-01 -3.440666065e-01 4.00 -3.680321805e-01 -3.680321805e-01 4.02 -3.906655267e-01 -3.906655267e-01 4.04 -4.122229859e-01 -4.122229859e-01 4.06 -4.324788671e-01 -4.324788671e-01 4.08 -4.514298031e-01 -4.514298031e-01 4.10 -4.691119806e-01 -4.691119806e-01 4.12 -4.855611255e-01 -4.855611255e-01 4.14 -5.008125736e-01 -5.008125736e-01 4.16 -5.149013125e-01 -5.149013125e-01 4.18 -5.278619982e-01 -5.278619982e-01 4.20 -5.397289545e-01 -5.397289545e-01 4.22 -5.506952934e-01 -5.506952934e-01 4.24 -5.606504764e-01 -5.606504764e-01 4.26 -5.695736417e-01 -5.695736417e-01 4.28 -5.775044461e-01 -5.775044461e-01 4.30 -5.844810663e-01 -5.844810663e-01 4.32 -5.905402967e-01 -5.905402967e-01 4.34 -5.957170617e-01 -5.957170617e-01 4.36 -6.000461351e-01 -6.000461351e-01 4.38 -6.035609527e-01 -6.035609527e-01 4.40 -6.062936814e-01 -6.062936814e-01 4.42 -6.082755451e-01 -6.082755451e-01 4.44 -6.095368990e-01 -6.095368990e-01 4.46 -6.101072997e-01 -6.101072997e-01 4.48 -6.100155682e-01 -6.100155682e-01 4.50 -6.092898482e-01 -6.092898482e-01 4.52 -6.079576570e-01 -6.079576570e-01 4.54 -6.060459304e-01 -6.060459304e-01 4.56 -6.035810605e-01 -6.035810605e-01 4.58 -6.005889260e-01 -6.005889260e-01 4.60 -5.970949163e-01 -5.970949163e-01 4.62 -5.931239374e-01 -5.931239374e-01 4.64 -5.887003633e-01 -5.887003633e-01 4.66 -5.838482957e-01 -5.838482957e-01 4.68 -5.785912583e-01 -5.785912583e-01 4.70 -5.729523018e-01 -5.729523018e-01 4.72 -5.669539889e-01 -5.669539889e-01 4.74 -5.606183749e-01 -5.606183749e-01 4.76 -5.539696001e-01 -5.539696001e-01 4.78 -5.470481799e-01 -5.470481799e-01 4.80 -5.398480892e-01 -5.398480892e-01 4.82 -5.323896772e-01 -5.323896772e-01 4.84 -5.246925831e-01 -5.246925831e-01 4.86 -5.167757151e-01 -5.167757151e-01 4.88 -5.086572317e-01 -5.086572317e-01 4.90 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