# 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 = IdNa2Rb # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 3.437313629e+05 3.437313629e+05 1.42 2.773089173e+05 2.773089173e+05 1.44 2.243808430e+05 2.243808430e+05 1.46 1.820742520e+05 1.820742520e+05 1.48 1.481553931e+05 1.481553931e+05 1.50 1.208811548e+05 1.208811548e+05 1.52 9.888712424e+04 9.888712424e+04 1.54 8.110174209e+04 8.110174209e+04 1.56 6.668060149e+04 6.668060149e+04 1.58 5.495650517e+04 5.495650517e+04 1.60 4.540067676e+04 4.540067676e+04 1.62 3.759262366e+04 3.759262366e+04 1.64 3.119705051e+04 3.119705051e+04 1.66 2.594603013e+04 2.594603013e+04 1.68 2.162481274e+04 2.162481274e+04 1.70 1.806064854e+04 1.806064854e+04 1.72 1.511444246e+04 1.511444246e+04 1.74 1.267383636e+04 1.267383636e+04 1.76 1.064782525e+04 1.064782525e+04 1.78 8.962524313e+03 8.962524313e+03 1.80 7.557825947e+03 7.557825947e+03 1.82 6.384723615e+03 6.384723615e+03 1.84 5.403163657e+03 5.403163657e+03 1.86 4.580346030e+03 4.580346030e+03 1.88 3.889351650e+03 3.889351650e+03 1.90 3.308027266e+03 3.308027266e+03 1.92 2.818097406e+03 2.818097406e+03 1.94 2.404488650e+03 2.404488650e+03 1.96 2.054726701e+03 2.054726701e+03 1.98 1.758489811e+03 1.758489811e+03 2.00 1.507179432e+03 1.507179432e+03 2.02 1.293637512e+03 1.293637512e+03 2.04 1.111909206e+03 1.111909206e+03 2.06 9.570225414e+02 9.570225414e+02 2.08 8.248178417e+02 8.248178417e+02 2.10 7.118212292e+02 7.118212292e+02 2.12 6.150933927e+02 6.150933927e+02 2.14 5.321808160e+02 5.321808160e+02 2.16 4.610070398e+02 4.610070398e+02 2.18 3.998270820e+02 3.998270820e+02 2.20 3.471673518e+02 3.471673518e+02 2.22 3.017813298e+02 3.017813298e+02 2.24 2.626130686e+02 2.626130686e+02 2.26 2.287673686e+02 2.287673686e+02 2.28 1.994843906e+02 1.994843906e+02 2.30 1.741168407e+02 1.741168407e+02 2.32 1.521148173e+02 1.521148173e+02 2.34 1.330084454e+02 1.330084454e+02 2.36 1.163960979e+02 1.163960979e+02 2.38 1.019352173e+02 1.019352173e+02 2.40 8.933406093e+01 8.933406093e+01 2.42 7.833888752e+01 7.833888752e+01 2.44 6.873412268e+01 6.873412268e+01 2.46 6.033457525e+01 6.033457525e+01 2.48 5.298095945e+01 5.298095945e+01 2.50 4.653636395e+01 4.653636395e+01 2.52 4.088203860e+01 4.088203860e+01 2.54 3.591632556e+01 3.591632556e+01 2.56 3.155129378e+01 3.155129378e+01 2.58 2.771137334e+01 2.771137334e+01 2.60 2.432970694e+01 2.432970694e+01 2.62 2.134841349e+01 2.134841349e+01 2.64 1.871775510e+01 1.871775510e+01 2.66 1.639446531e+01 1.639446531e+01 2.68 1.434101697e+01 1.434101697e+01 2.70 1.252463453e+01 1.252463453e+01 2.72 1.091673536e+01 1.091673536e+01 2.74 9.492345119e+00 9.492345119e+00 2.76 8.229330113e+00 8.229330113e+00 2.78 7.109060967e+00 7.109060967e+00 2.80 6.114795760e+00 6.114795760e+00 2.82 5.231806762e+00 5.231806762e+00 2.84 4.447310274e+00 4.447310274e+00 2.86 3.750053459e+00 3.750053459e+00 2.88 3.130636086e+00 3.130636086e+00 2.90 2.579566433e+00 2.579566433e+00 2.92 2.089245168e+00 2.089245168e+00 2.94 1.652106098e+00 1.652106098e+00 2.96 1.262881090e+00 1.262881090e+00 2.98 9.163893462e-01 9.163893462e-01 3.00 6.079474154e-01 6.079474154e-01 3.02 3.334134657e-01 3.334134657e-01 3.04 8.912243227e-02 8.912243227e-02 3.06 -1.281705987e-01 -1.281705987e-01 3.08 -3.213385299e-01 -3.213385299e-01 3.10 -4.929223555e-01 -4.929223555e-01 3.12 -6.451890042e-01 -6.451890042e-01 3.14 -7.801399295e-01 -7.801399295e-01 3.16 -8.995502210e-01 -8.995502210e-01 3.18 -1.005059364e+00 -1.005059364e+00 3.20 -1.098062318e+00 -1.098062318e+00 3.22 -1.179699573e+00 -1.179699573e+00 3.24 -1.251129845e+00 -1.251129845e+00 3.26 -1.313326320e+00 -1.313326320e+00 3.28 -1.367108333e+00 -1.367108333e+00 3.30 -1.413258791e+00 -1.413258791e+00 3.32 -1.452474825e+00 -1.452474825e+00 3.34 -1.485378272e+00 -1.485378272e+00 3.36 -1.512525005e+00 -1.512525005e+00 3.38 -1.534413244e+00 -1.534413244e+00 3.40 -1.551490937e+00 -1.551490937e+00 3.42 -1.564162293e+00 -1.564162293e+00 3.44 -1.572793556e+00 -1.572793556e+00 3.46 -1.577718231e+00 -1.577718231e+00 3.48 -1.579260421e+00 -1.579260421e+00 3.50 -1.577680848e+00 -1.577680848e+00 3.52 -1.573231539e+00 -1.573231539e+00 3.54 -1.566158564e+00 -1.566158564e+00 3.56 -1.556688746e+00 -1.556688746e+00 3.58 -1.545032248e+00 -1.545032248e+00 3.60 -1.531392278e+00 -1.531392278e+00 3.62 -1.516231772e+00 -1.516231772e+00 3.64 -1.499383254e+00 -1.499383254e+00 3.66 -1.481026563e+00 -1.481026563e+00 3.68 -1.461332249e+00 -1.461332249e+00 3.70 -1.440461246e+00 -1.440461246e+00 3.72 -1.418565020e+00 -1.418565020e+00 3.74 -1.395786829e+00 -1.395786829e+00 3.76 -1.372261357e+00 -1.372261357e+00 3.78 -1.348114710e+00 -1.348114710e+00 3.80 -1.323464717e+00 -1.323464717e+00 3.82 -1.298421009e+00 -1.298421009e+00 3.84 -1.273081496e+00 -1.273081496e+00 3.86 -1.247535217e+00 -1.247535217e+00 3.88 -1.221878059e+00 -1.221878059e+00 3.90 -1.196187154e+00 -1.196187154e+00 3.92 -1.170531993e+00 -1.170531993e+00 3.94 -1.144974643e+00 -1.144974643e+00 3.96 -1.119592643e+00 -1.119592643e+00 3.98 -1.094504302e+00 -1.094504302e+00 4.00 -1.069635207e+00 -1.069635207e+00 4.02 -1.045024485e+00 -1.045024485e+00 4.04 -1.020705150e+00 -1.020705150e+00 4.06 -9.967036144e-01 -9.967036144e-01 4.08 -9.730431694e-01 -9.730431694e-01 4.10 -9.497419736e-01 -9.497419736e-01 4.12 -9.268139314e-01 -9.268139314e-01 4.14 -9.042695249e-01 -9.042695249e-01 4.16 -8.821163188e-01 -8.821163188e-01 4.18 -8.603594354e-01 -8.603594354e-01 4.20 -8.390019922e-01 -8.390019922e-01 4.22 -8.180454976e-01 -8.180454976e-01 4.24 -7.974902020e-01 -7.974902020e-01 4.26 -7.773354015e-01 -7.773354015e-01 4.28 -7.575796949e-01 -7.575796949e-01 4.30 -7.382211941e-01 -7.382211941e-01 4.32 -7.192576899e-01 -7.192576899e-01 4.34 -7.006867772e-01 -7.006867772e-01 4.36 -6.825059419e-01 -6.825059419e-01 4.38 -6.647126156e-01 -6.647126156e-01 4.40 -6.473042005e-01 -6.473042005e-01 4.42 -6.302780712e-01 -6.302780712e-01 4.44 -6.136315578e-01 -6.136315578e-01 4.46 -5.973619137e-01 -5.973619137e-01 4.48 -5.814662744e-01 -5.814662744e-01 4.50 -5.660755395e-01 -5.660755395e-01 4.52 -5.510716535e-01 -5.510716535e-01 4.54 -5.363990228e-01 -5.363990228e-01 4.56 -5.220591736e-01 -5.220591736e-01 4.58 -5.080565162e-01 -5.080565162e-01 4.60 -4.943866109e-01 -4.943866109e-01 4.62 -4.810478433e-01 -4.810478433e-01 4.64 -4.680377284e-01 -4.680377284e-01 4.66 -4.553528571e-01 -4.553528571e-01 4.68 -4.429889619e-01 -4.429889619e-01 4.70 -4.309409857e-01 -4.309409857e-01 4.72 -4.192031513e-01 -4.192031513e-01 4.74 -4.077690326e-01 -4.077690326e-01 4.76 -3.966316264e-01 -3.966316264e-01 4.78 -3.857834251e-01 -3.857834251e-01 4.80 -3.752164884e-01 -3.752164884e-01 4.82 -3.649225156e-01 -3.649225156e-01 4.84 -3.548929168e-01 -3.548929168e-01 4.86 -3.451188823e-01 -3.451188823e-01 4.88 -3.355914513e-01 -3.355914513e-01 4.90 -3.263015774e-01 -3.263015774e-01 4.92 -3.172401926e-01 -3.172401926e-01 4.94 -3.083982682e-01 -3.083982682e-01 4.96 -2.997661740e-01 -2.997661740e-01 4.98 -2.913339702e-01 -2.913339702e-01 5.00 -2.830952354e-01 -2.830952354e-01 5.02 -2.750416132e-01 -2.750416132e-01 5.04 -2.671650395e-01 -2.671650395e-01 5.06 -2.594577805e-01 -2.594577805e-01 5.08 -2.519124664e-01 -2.519124664e-01 5.10 -2.445221202e-01 -2.445221202e-01 5.12 -2.372801819e-01 -2.372801819e-01 5.14 -2.301805283e-01 -2.301805283e-01 5.16 -2.232174886e-01 -2.232174886e-01 5.18 -2.163858546e-01 -2.163858546e-01 5.20 -2.096808869e-01 -2.096808869e-01 5.22 -2.030983172e-01 -2.030983172e-01 5.24 -1.966343460e-01 -1.966343460e-01 5.26 -1.902856363e-01 -1.902856363e-01 5.28 -1.840493043e-01 -1.840493043e-01 5.30 -1.779229055e-01 -1.779229055e-01 5.32 -1.719044187e-01 -1.719044187e-01 5.34 -1.659922266e-01 -1.659922266e-01 5.36 -1.601850937e-01 -1.601850937e-01 5.38 -1.544821418e-01 -1.544821418e-01 5.40 -1.488828241e-01 -1.488828241e-01 5.42 -1.433868970e-01 -1.433868970e-01 5.44 -1.379943909e-01 -1.379943909e-01 5.46 -1.327055796e-01 -1.327055796e-01 5.48 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