# 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 = F2NaRb # 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 2.454076459e+05 2.454076459e+05 1.22 nan nan 1.24 nan nan 1.26 1.249444361e+05 1.249444361e+05 1.28 1.004530248e+05 1.004530248e+05 1.30 8.102287442e+04 8.102287442e+04 1.32 6.555511616e+04 6.555511616e+04 1.34 5.319946886e+04 5.319946886e+04 1.36 4.329831921e+04 4.329831921e+04 1.38 3.533920889e+04 3.533920889e+04 1.40 2.892123600e+04 2.892123600e+04 1.42 2.373076648e+04 2.373076648e+04 1.44 1.952126468e+04 1.952126468e+04 1.46 1.609756914e+04 1.609756914e+04 1.48 1.330568846e+04 1.330568846e+04 1.50 1.102321090e+04 1.102321090e+04 1.52 9.152364893e+03 9.152364893e+03 1.54 7.614935427e+03 7.614935427e+03 1.56 6.348782866e+03 6.348782866e+03 1.58 5.303649982e+03 5.303649982e+03 1.60 4.439022074e+03 4.439022074e+03 1.62 3.722129585e+03 3.722129585e+03 1.64 3.126483354e+03 3.126483354e+03 1.66 2.630572479e+03 2.630572479e+03 1.68 2.216902781e+03 2.216902781e+03 1.70 1.871179553e+03 1.871179553e+03 1.72 1.581675111e+03 1.581675111e+03 1.74 1.338733786e+03 1.338733786e+03 1.76 1.134623228e+03 1.134623228e+03 1.78 9.628484292e+02 9.628484292e+02 1.80 8.180496843e+02 8.180496843e+02 1.82 6.957926999e+02 6.957926999e+02 1.84 5.923850273e+02 5.923850273e+02 1.86 5.047694612e+02 5.047694612e+02 1.88 4.304676851e+02 4.304676851e+02 1.90 3.673834208e+02 3.673834208e+02 1.92 3.137506965e+02 3.137506965e+02 1.94 2.680952422e+02 2.680952422e+02 1.96 2.291830705e+02 2.291830705e+02 1.98 1.959794226e+02 1.959794226e+02 2.00 1.676144078e+02 1.676144078e+02 2.02 1.433475229e+02 1.433475229e+02 2.04 1.225676730e+02 1.225676730e+02 2.06 1.047637222e+02 1.047637222e+02 2.08 8.949157069e+01 8.949157069e+01 2.10 7.637540841e+01 7.637540841e+01 2.12 6.510999411e+01 6.510999411e+01 2.14 5.542629095e+01 5.542629095e+01 2.16 4.709710231e+01 4.709710231e+01 2.18 3.992871780e+01 3.992871780e+01 2.20 3.375598368e+01 3.375598368e+01 2.22 2.843820879e+01 2.843820879e+01 2.24 2.384447811e+01 2.384447811e+01 2.26 1.987956649e+01 1.987956649e+01 2.28 1.646245154e+01 1.646245154e+01 2.30 1.351692718e+01 1.351692718e+01 2.32 1.097855666e+01 1.097855666e+01 2.34 8.791116953e+00 8.791116953e+00 2.36 6.906625554e+00 6.906625554e+00 2.38 5.284444914e+00 5.284444914e+00 2.40 3.889755574e+00 3.889755574e+00 2.42 2.692035260e+00 2.692035260e+00 2.44 1.664986767e+00 1.664986767e+00 2.46 7.859291247e-01 7.859291247e-01 2.48 3.423980720e-02 3.423980720e-02 2.50 -6.073580604e-01 -6.073580604e-01 2.52 -1.151543054e+00 -1.151543054e+00 2.54 -1.612046210e+00 -1.612046210e+00 2.56 -2.002789516e+00 -2.002789516e+00 2.58 -2.328723637e+00 -2.328723637e+00 2.60 -2.598366706e+00 -2.598366706e+00 2.62 -2.819241327e+00 -2.819241327e+00 2.64 -2.997487075e+00 -2.997487075e+00 2.66 -3.138741618e+00 -3.138741618e+00 2.68 -3.248123375e+00 -3.248123375e+00 2.70 -3.329800259e+00 -3.329800259e+00 2.72 -3.387298427e+00 -3.387298427e+00 2.74 -3.423878869e+00 -3.423878869e+00 2.76 -3.442407849e+00 -3.442407849e+00 2.78 -3.445376256e+00 -3.445376256e+00 2.80 -3.434964525e+00 -3.434964525e+00 2.82 -3.413103409e+00 -3.413103409e+00 2.84 -3.381413773e+00 -3.381413773e+00 2.86 -3.341350535e+00 -3.341350535e+00 2.88 -3.294188489e+00 -3.294188489e+00 2.90 -3.241077604e+00 -3.241077604e+00 2.92 -3.183009046e+00 -3.183009046e+00 2.94 -3.120855857e+00 -3.120855857e+00 2.96 -3.055387722e+00 -3.055387722e+00 2.98 -2.987283614e+00 -2.987283614e+00 3.00 -2.917160709e+00 -2.917160709e+00 3.02 -2.845701368e+00 -2.845701368e+00 3.04 -2.774110932e+00 -2.774110932e+00 3.06 -2.701853464e+00 -2.701853464e+00 3.08 -2.629113854e+00 -2.629113854e+00 3.10 -2.556240076e+00 -2.556240076e+00 3.12 -2.483534832e+00 -2.483534832e+00 3.14 -2.411260263e+00 -2.411260263e+00 3.16 -2.339641954e+00 -2.339641954e+00 3.18 -2.268891828e+00 -2.268891828e+00 3.20 -2.199172262e+00 -2.199172262e+00 3.22 -2.130589554e+00 -2.130589554e+00 3.24 -2.063285460e+00 -2.063285460e+00 3.26 -1.997482974e+00 -1.997482974e+00 3.28 -1.933318936e+00 -1.933318936e+00 3.30 -1.870556917e+00 -1.870556917e+00 3.32 -1.809248337e+00 -1.809248337e+00 3.34 -1.749430276e+00 -1.749430276e+00 3.36 -1.691127431e+00 -1.691127431e+00 3.38 -1.634353910e+00 -1.634353910e+00 3.40 -1.579114878e+00 -1.579114878e+00 3.42 -1.525408041e+00 -1.525408041e+00 3.44 -1.473224974e+00 -1.473224974e+00 3.46 -1.422622293e+00 -1.422622293e+00 3.48 -1.373525570e+00 -1.373525570e+00 3.50 -1.325880626e+00 -1.325880626e+00 3.52 -1.279667762e+00 -1.279667762e+00 3.54 -1.234867073e+00 -1.234867073e+00 3.56 -1.191456279e+00 -1.191456279e+00 3.58 -1.149411146e+00 -1.149411146e+00 3.60 -1.108706456e+00 -1.108706456e+00 3.62 -1.069316265e+00 -1.069316265e+00 3.64 -1.031214078e+00 -1.031214078e+00 3.66 -9.943729589e-01 -9.943729589e-01 3.68 -9.587702869e-01 -9.587702869e-01 3.70 -9.246254438e-01 -9.246254438e-01 3.72 -8.916060327e-01 -8.916060327e-01 3.74 -8.596916077e-01 -8.596916077e-01 3.76 -8.288610426e-01 -8.288610426e-01 3.78 -7.990915885e-01 -7.990915885e-01 3.80 -7.703589743e-01 -7.703589743e-01 3.82 -7.426375174e-01 -7.426375174e-01 3.84 -7.159002453e-01 -7.159002453e-01 3.86 -6.901190291e-01 -6.901190291e-01 3.88 -6.652640201e-01 -6.652640201e-01 3.90 -6.413050392e-01 -6.413050392e-01 3.92 -6.182125708e-01 -6.182125708e-01 3.94 -5.959554037e-01 -5.959554037e-01 3.96 -5.745133274e-01 -5.745133274e-01 3.98 -5.539441797e-01 -5.539441797e-01 4.00 -5.342042519e-01 -5.342042519e-01 4.02 -5.151398687e-01 -5.151398687e-01 4.04 -4.967243235e-01 -4.967243235e-01 4.06 -4.789310364e-01 -4.789310364e-01 4.08 -4.617337556e-01 -4.617337556e-01 4.10 -4.451067437e-01 -4.451067437e-01 4.12 -4.290249441e-01 -4.290249441e-01 4.14 -4.134641279e-01 -4.134641279e-01 4.16 -3.984010188e-01 -3.984010188e-01 4.18 -3.838133949e-01 -3.838133949e-01 4.20 -3.696801693e-01 -3.696801693e-01 4.22 -3.559814478e-01 -3.559814478e-01 4.24 -3.426985648e-01 -3.426985648e-01 4.26 -3.298140995e-01 -3.298140995e-01 4.28 -3.173118734e-01 -3.173118734e-01 4.30 -3.051769303e-01 -3.051769303e-01 4.32 -2.933951448e-01 -2.933951448e-01 4.34 -2.819542332e-01 -2.819542332e-01 4.36 -2.708427190e-01 -2.708427190e-01 4.38 -2.600500649e-01 -2.600500649e-01 4.40 -2.495666769e-01 -2.495666769e-01 4.42 -2.393838269e-01 -2.393838269e-01 4.44 -2.294935738e-01 -2.294935738e-01 4.46 -2.198886835e-01 -2.198886835e-01 4.48 -2.105625506e-01 -2.105625506e-01 4.50 -2.015571886e-01 -2.015571886e-01 4.52 -1.930205544e-01 -1.930205544e-01 4.54 -1.847109048e-01 -1.847109048e-01 4.56 -1.766266500e-01 -1.766266500e-01 4.58 -1.687673896e-01 -1.687673896e-01 4.60 -1.611322547e-01 -1.611322547e-01 4.62 -1.537201798e-01 -1.537201798e-01 4.64 -1.465299043e-01 -1.465299043e-01 4.66 -1.395599714e-01 -1.395599714e-01 4.68 -1.328087301e-01 -1.328087301e-01 4.70 -1.262743389e-01 -1.262743389e-01 4.72 -1.199547714e-01 -1.199547714e-01 4.74 -1.138478234e-01 -1.138478234e-01 4.76 -1.079511209e-01 -1.079511209e-01 4.78 -1.022621284e-01 -1.022621284e-01 4.80 -9.677815800e-02 -9.677815800e-02 4.82 -9.149637812e-02 -9.149637812e-02 4.84 -8.641382187e-02 -8.641382187e-02 4.86 -8.152739528e-02 -8.152739528e-02 4.88 -7.684829085e-02 -7.684829085e-02 4.90 -7.240962765e-02 -7.240962765e-02 4.92 -6.814686061e-02 -6.814686061e-02 4.94 -6.405773561e-02 -6.405773561e-02 4.96 -6.013931986e-02 -6.013931986e-02 4.98 -5.638929656e-02 -5.638929656e-02 5.00 -5.280488385e-02 -5.280488385e-02 5.02 -4.938297816e-02 -4.938297816e-02 5.04 -4.612030344e-02 -4.612030344e-02 5.06 -4.301342405e-02 -4.301342405e-02 5.08 -4.005875704e-02 -4.005875704e-02 5.10 -3.725258400e-02 -3.725258400e-02 5.12 -3.459106248e-02 -3.459106248e-02 5.14 -3.207023736e-02 -3.207023736e-02 5.16 -2.968605213e-02 -2.968605213e-02 5.18 -2.743436017e-02 -2.743436017e-02 5.20 -2.531093629e-02 -2.531093629e-02 5.22 -2.338836034e-02 -2.338836034e-02 5.24 -2.159134784e-02 -2.159134784e-02 5.26 -1.989681199e-02 -1.989681199e-02 5.28 -1.830190506e-02 -1.830190506e-02 5.30 -1.680360129e-02 -1.680360129e-02 5.32 -1.539872085e-02 -1.539872085e-02 5.34 -1.408395373e-02 -1.408395373e-02 5.36 -1.285588341e-02 -1.285588341e-02 5.38 -1.171101012e-02 -1.171101012e-02 5.40 -1.064577336e-02 -1.064577336e-02 5.42 -9.656573710e-03 -9.656573710e-03 5.44 -8.739793569e-03 -8.739793569e-03 5.46 -7.891816823e-03 -7.891816823e-03 5.48 -7.109047273e-03 -7.109047273e-03 5.50 -6.387925738e-03 -6.387925738e-03 5.52 -5.724945761e-03 -5.724945761e-03 5.54 -5.116667868e-03 -5.116667868e-03 5.56 -4.559732345e-03 -4.559732345e-03 5.58 -4.050870524e-03 -4.050870524e-03 5.60 -3.586914586e-03 -3.586914586e-03 5.62 -3.164805889e-03 -3.164805889e-03 5.64 -2.781601883e-03 -2.781601883e-03 5.66 -2.434481633e-03 -2.434481633e-03 5.68 -2.120750037e-03 -2.120750037e-03 5.70 -1.837840786e-03 -1.837840786e-03 5.72 -1.583318174e-03 -1.583318174e-03 5.74 -1.354892461e-03 -1.354892461e-03 5.76 -1.150387547e-03 -1.150387547e-03 5.78 -9.677409475e-04 -9.677409475e-04 5.80 -8.050383596e-04 -8.050383596e-04 5.82 -6.604905182e-04 -6.604905182e-04 5.84 -5.324299179e-04 -5.324299179e-04 5.86 -4.193070048e-04 -4.193070048e-04 5.88 -3.196859268e-04 -3.196859268e-04 5.90 -2.322399258e-04 -2.322399258e-04 5.92 -1.557464517e-04 -1.557464517e-04 5.94 -8.908207029e-05 -8.908207029e-05 5.96 -3.121723365e-05 -3.121723365e-05 5.98 -5.906453354e-06 -5.906453354e-06 6.00 -4.876526064e-06 -4.876526064e-06