# 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 = Br2IdNa # 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 2.335833861e+03 2.335833861e+03 1.32 2.078244196e+03 2.078244196e+03 1.34 1.854654549e+03 1.854654549e+03 1.36 1.660038541e+03 1.660038541e+03 1.38 1.490087373e+03 1.490087373e+03 1.40 1.341125582e+03 1.341125582e+03 1.42 1.210555375e+03 1.210555375e+03 1.44 1.095460290e+03 1.095460290e+03 1.46 9.936931166e+02 9.936931166e+02 1.48 9.036294269e+02 9.036294269e+02 1.50 8.235664907e+02 8.235664907e+02 1.52 7.522255826e+02 7.522255826e+02 1.54 6.885722464e+02 6.885722464e+02 1.56 6.316208587e+02 6.316208587e+02 1.58 5.804670192e+02 5.804670192e+02 1.60 5.344253426e+02 5.344253426e+02 1.62 4.929257754e+02 4.929257754e+02 1.64 4.554473805e+02 4.554473805e+02 1.66 4.215040904e+02 4.215040904e+02 1.68 3.906955660e+02 3.906955660e+02 1.70 3.626575695e+02 3.626575695e+02 1.72 3.371090354e+02 3.371090354e+02 1.74 3.137709524e+02 3.137709524e+02 1.76 2.924169014e+02 2.924169014e+02 1.78 2.728344523e+02 2.728344523e+02 1.80 2.548472347e+02 2.548472347e+02 1.82 2.383052072e+02 2.383052072e+02 1.84 2.230983930e+02 2.230983930e+02 1.86 2.090651109e+02 2.090651109e+02 1.88 1.960840798e+02 1.960840798e+02 1.90 1.840605036e+02 1.840605036e+02 1.92 1.729119285e+02 1.729119285e+02 1.94 1.625629023e+02 1.625629023e+02 1.96 1.529501944e+02 1.529501944e+02 1.98 1.440161908e+02 1.440161908e+02 2.00 1.356901960e+02 1.356901960e+02 2.02 1.279234402e+02 1.279234402e+02 2.04 1.206715475e+02 1.206715475e+02 2.06 1.138920969e+02 1.138920969e+02 2.08 1.075470299e+02 1.075470299e+02 2.10 1.016032020e+02 1.016032020e+02 2.12 9.603330126e+01 9.603330126e+01 2.14 9.080817732e+01 9.080817732e+01 2.16 8.590051179e+01 8.590051179e+01 2.18 8.128423483e+01 8.128423483e+01 2.20 7.693872620e+01 7.693872620e+01 2.22 7.284505674e+01 7.284505674e+01 2.24 6.898547691e+01 6.898547691e+01 2.26 6.534363325e+01 6.534363325e+01 2.28 6.190468102e+01 6.190468102e+01 2.30 5.865641838e+01 5.865641838e+01 2.32 5.558436156e+01 5.558436156e+01 2.34 5.267724949e+01 5.267724949e+01 2.36 4.992451504e+01 4.992451504e+01 2.38 4.731926417e+01 4.731926417e+01 2.40 4.484878605e+01 4.484878605e+01 2.42 4.250527343e+01 4.250527343e+01 2.44 4.028084877e+01 4.028084877e+01 2.46 3.816902991e+01 3.816902991e+01 2.48 3.616378778e+01 3.616378778e+01 2.50 3.425926891e+01 3.425926891e+01 2.52 3.245005245e+01 3.245005245e+01 2.54 3.073201703e+01 3.073201703e+01 2.56 2.909941894e+01 2.909941894e+01 2.58 2.754794335e+01 2.754794335e+01 2.60 2.607347440e+01 2.607347440e+01 2.62 2.467243144e+01 2.467243144e+01 2.64 2.334157174e+01 2.334157174e+01 2.66 2.207749207e+01 2.207749207e+01 2.68 2.087639153e+01 2.087639153e+01 2.70 1.973640293e+01 1.973640293e+01 2.72 1.865309400e+01 1.865309400e+01 2.74 1.762509415e+01 1.762509415e+01 2.76 1.664979507e+01 1.664979507e+01 2.78 1.572465456e+01 1.572465456e+01 2.80 1.484722880e+01 1.484722880e+01 2.82 1.401495909e+01 1.401495909e+01 2.84 1.322540093e+01 1.322540093e+01 2.86 1.247727074e+01 1.247727074e+01 2.88 1.176849282e+01 1.176849282e+01 2.90 1.109706952e+01 1.109706952e+01 2.92 1.046110087e+01 1.046110087e+01 2.94 9.858770641e+00 9.858770641e+00 2.96 9.288341089e+00 9.288341089e+00 2.98 8.748098389e+00 8.748098389e+00 3.00 8.236427851e+00 8.236427851e+00 3.02 7.751934404e+00 7.751934404e+00 3.04 7.293144432e+00 7.293144432e+00 3.06 6.858659265e+00 6.858659265e+00 3.08 6.447153817e+00 6.447153817e+00 3.10 6.057369509e+00 6.057369509e+00 3.12 5.688113384e+00 5.688113384e+00 3.14 5.338257204e+00 5.338257204e+00 3.16 5.006741935e+00 5.006741935e+00 3.18 4.692528200e+00 4.692528200e+00 3.20 4.394671231e+00 4.394671231e+00 3.22 4.112473755e+00 4.112473755e+00 3.24 3.844963195e+00 3.844963195e+00 3.26 3.591351663e+00 3.591351663e+00 3.28 3.350920615e+00 3.350920615e+00 3.30 3.122999683e+00 3.122999683e+00 3.32 2.906960721e+00 2.906960721e+00 3.34 2.702213441e+00 2.702213441e+00 3.36 2.508212882e+00 2.508212882e+00 3.38 2.324456683e+00 2.324456683e+00 3.40 2.150507195e+00 2.150507195e+00 3.42 1.985855750e+00 1.985855750e+00 3.44 1.830004551e+00 1.830004551e+00 3.46 1.682510365e+00 1.682510365e+00 3.48 1.543111756e+00 1.543111756e+00 3.50 1.411423511e+00 1.411423511e+00 3.52 1.287076686e+00 1.287076686e+00 3.54 1.169715677e+00 1.169715677e+00 3.56 1.058998026e+00 1.058998026e+00 3.58 9.545933506e-01 9.545933506e-01 3.60 8.561825046e-01 8.561825046e-01 3.62 7.634571520e-01 7.634571520e-01 3.64 6.761195376e-01 6.761195376e-01 3.66 5.938824206e-01 5.938824206e-01 3.68 5.164691227e-01 5.164691227e-01 3.70 4.436136534e-01 4.436136534e-01 3.72 3.746844113e-01 3.746844113e-01 3.74 3.097739239e-01 3.097739239e-01 3.76 2.487970985e-01 2.487970985e-01 3.78 1.915102638e-01 1.915102638e-01 3.80 1.376849592e-01 1.376849592e-01 3.82 8.710739917e-02 8.710739917e-02 3.84 3.957790931e-02 3.957790931e-02 3.86 -5.089660584e-03 -5.089660584e-03 3.88 -4.706854387e-02 -4.706854387e-02 3.90 -8.651873538e-02 -8.651873538e-02 3.92 -1.235905946e-01 -1.235905946e-01 3.94 -1.584224022e-01 -1.584224022e-01 3.96 -1.911533743e-01 -1.911533743e-01 3.98 -2.219368290e-01 -2.219368290e-01 4.00 -2.508239063e-01 -2.508239063e-01 4.02 -2.779171331e-01 -2.779171331e-01 4.04 -3.033110006e-01 -3.033110006e-01 4.06 -3.270926029e-01 -3.270926029e-01 4.08 -3.493422557e-01 -3.493422557e-01 4.10 -3.701340902e-01 -3.701340902e-01 4.12 -3.895366203e-01 -3.895366203e-01 4.14 -4.076132735e-01 -4.076132735e-01 4.16 -4.244208063e-01 -4.244208063e-01 4.18 -4.400163800e-01 -4.400163800e-01 4.20 -4.544510468e-01 -4.544510468e-01 4.22 -4.679222789e-01 -4.679222789e-01 4.24 -4.803354272e-01 -4.803354272e-01 4.26 -4.916854919e-01 -4.916854919e-01 4.28 -5.020192099e-01 -5.020192099e-01 4.30 -5.113803083e-01 -5.113803083e-01 4.32 -5.198098618e-01 -5.198098618e-01 4.34 -5.273466156e-01 -5.273466156e-01 4.36 -5.340272734e-01 -5.340272734e-01 4.38 -5.398838788e-01 -5.398838788e-01 4.40 -5.449516597e-01 -5.449516597e-01 4.42 -5.492640470e-01 -5.492640470e-01 4.44 -5.528518277e-01 -5.528518277e-01 4.46 -5.557447570e-01 -5.557447570e-01 4.48 -5.579716893e-01 -5.579716893e-01 4.50 -5.596473943e-01 -5.596473943e-01 4.52 -5.607243915e-01 -5.607243915e-01 4.54 -5.611958275e-01 -5.611958275e-01 4.56 -5.610903615e-01 -5.610903615e-01 4.58 -5.604384367e-01 -5.604384367e-01 4.60 -5.592680705e-01 -5.592680705e-01 4.62 -5.576064086e-01 -5.576064086e-01 4.64 -5.554798292e-01 -5.554798292e-01 4.66 -5.529140082e-01 -5.529140082e-01 4.68 -5.499339713e-01 -5.499339713e-01 4.70 -5.465641331e-01 -5.465641331e-01 4.72 -5.428283238e-01 -5.428283238e-01 4.74 -5.387498031e-01 -5.387498031e-01 4.76 -5.343510108e-01 -5.343510108e-01 4.78 -5.296539473e-01 -5.296539473e-01 4.80 -5.246806013e-01 -5.246806013e-01 4.82 -5.194518884e-01 -5.194518884e-01 4.84 -5.139880852e-01 -5.139880852e-01 4.86 -5.084045908e-01 -5.084045908e-01 4.88 -5.026532680e-01 -5.026532680e-01 4.90 -4.967072762e-01 -4.967072762e-01 4.92 -4.905856649e-01 -4.905856649e-01 4.94 -4.843065049e-01 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