# 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 = BrCsK2 # 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 6.142680736e+06 6.142680736e+06 1.42 4.805277272e+06 4.805277272e+06 1.44 3.771868594e+06 3.771868594e+06 1.46 2.970504928e+06 2.970504928e+06 1.48 2.346925121e+06 2.346925121e+06 1.50 1.860050132e+06 1.860050132e+06 1.52 1.478663071e+06 1.478663071e+06 1.54 1.178954404e+06 1.178954404e+06 1.56 9.426998552e+05 9.426998552e+05 1.58 7.559013978e+05 7.559013978e+05 1.60 6.077710180e+05 6.077710180e+05 1.62 4.899671501e+05 4.899671501e+05 1.64 3.960191454e+05 3.960191454e+05 1.66 3.208918766e+05 3.208918766e+05 1.68 2.606553821e+05 2.606553821e+05 1.70 2.122331308e+05 2.122331308e+05 1.72 1.732097016e+05 1.732097016e+05 1.74 1.416832580e+05 1.416832580e+05 1.76 1.161523016e+05 1.161523016e+05 1.78 9.542815825e+04 9.542815825e+04 1.80 7.856736630e+04 7.856736630e+04 1.82 6.481904192e+04 6.481904192e+04 1.84 5.358415396e+04 5.358415396e+04 1.86 4.438362462e+04 4.438362462e+04 1.88 3.683342181e+04 3.683342181e+04 1.90 3.062493565e+04 3.062493565e+04 1.92 2.550958604e+04 2.550958604e+04 1.94 2.128671645e+04 2.128671645e+04 1.96 1.779400024e+04 1.779400024e+04 1.98 1.489983442e+04 1.489983442e+04 2.00 1.249729566e+04 1.249729566e+04 2.02 1.049934935e+04 1.049934935e+04 2.04 8.834966751e+03 8.834966751e+03 2.06 7.446091816e+03 7.446091816e+03 2.08 6.285202011e+03 6.285202011e+03 2.10 5.313296302e+03 5.313296302e+03 2.12 4.498313238e+03 4.498313238e+03 2.14 3.813852010e+03 3.813852010e+03 2.16 3.238130010e+03 3.238130010e+03 2.18 2.753152954e+03 2.753152954e+03 2.20 2.344010538e+03 2.344010538e+03 2.22 1.998347266e+03 1.998347266e+03 2.24 1.705901310e+03 1.705901310e+03 2.26 1.458136458e+03 1.458136458e+03 2.28 1.247940400e+03 1.247940400e+03 2.30 1.069377816e+03 1.069377816e+03 2.32 9.174884411e+02 9.174884411e+02 2.34 7.881203043e+02 7.881203043e+02 2.36 6.777934823e+02 6.777934823e+02 2.38 5.835894401e+02 5.835894401e+02 2.40 5.030522183e+02 5.030522183e+02 2.42 4.341149974e+02 4.341149974e+02 2.44 3.750360996e+02 3.750360996e+02 2.46 3.243462727e+02 3.243462727e+02 2.48 2.808037762e+02 2.808037762e+02 2.50 2.433576958e+02 2.433576958e+02 2.52 2.111178480e+02 2.111178480e+02 2.54 1.833294351e+02 1.833294351e+02 2.56 1.593497550e+02 1.593497550e+02 2.58 1.386354978e+02 1.386354978e+02 2.60 1.207226211e+02 1.207226211e+02 2.62 1.052166169e+02 1.052166169e+02 2.64 9.177910969e+01 9.177910969e+01 2.66 8.012123616e+01 8.012123616e+01 2.68 6.999688957e+01 6.999688957e+01 2.70 6.119522545e+01 6.119522545e+01 2.72 5.353540845e+01 5.353540845e+01 2.74 4.686179512e+01 4.686179512e+01 2.76 4.104230855e+01 4.104230855e+01 2.78 3.596236968e+01 3.596236968e+01 2.80 3.152341166e+01 3.152341166e+01 2.82 2.763977575e+01 2.763977575e+01 2.84 2.423886418e+01 2.423886418e+01 2.86 2.125807670e+01 2.125807670e+01 2.88 1.864288947e+01 1.864288947e+01 2.90 1.634616726e+01 1.634616726e+01 2.92 1.432712632e+01 1.432712632e+01 2.94 1.255044814e+01 1.255044814e+01 2.96 1.098552123e+01 1.098552123e+01 2.98 9.605884993e+00 9.605884993e+00 3.00 8.388336022e+00 8.388336022e+00 3.02 7.312885284e+00 7.312885284e+00 3.04 6.362117449e+00 6.362117449e+00 3.06 5.520850267e+00 5.520850267e+00 3.08 4.775872124e+00 4.775872124e+00 3.10 4.115735587e+00 4.115735587e+00 3.12 3.530367700e+00 3.530367700e+00 3.14 3.010960675e+00 3.010960675e+00 3.16 2.549903985e+00 2.549903985e+00 3.18 2.140478801e+00 2.140478801e+00 3.20 1.776797409e+00 1.776797409e+00 3.22 1.453693942e+00 1.453693942e+00 3.24 1.166629823e+00 1.166629823e+00 3.26 9.116119373e-01 9.116119373e-01 3.28 6.851218161e-01 6.851218161e-01 3.30 4.840551910e-01 4.840551910e-01 3.32 3.056678912e-01 3.056678912e-01 3.34 1.475276847e-01 1.475276847e-01 3.36 7.479105520e-03 7.479105520e-03 3.38 -1.163711223e-01 -1.163711223e-01 3.40 -2.257527528e-01 -2.257527528e-01 3.42 -3.221843809e-01 -3.221843809e-01 3.44 -4.070215905e-01 -4.070215905e-01 3.46 -4.814762947e-01 -4.814762947e-01 3.48 -5.467235476e-01 -5.467235476e-01 3.50 -6.037114632e-01 -6.037114632e-01 3.52 -6.532246618e-01 -6.532246618e-01 3.54 -6.961110524e-01 -6.961110524e-01 3.56 -7.330187183e-01 -7.330187183e-01 3.58 -7.645423565e-01 -7.645423565e-01 3.60 -7.912577042e-01 -7.912577042e-01 3.62 -8.136809563e-01 -8.136809563e-01 3.64 -8.322747255e-01 -8.322747255e-01 3.66 -8.474533492e-01 -8.474533492e-01 3.68 -8.595876342e-01 -8.595876342e-01 3.70 -8.690091213e-01 -8.690091213e-01 3.72 -8.760139336e-01 -8.760139336e-01 3.74 -8.808662654e-01 -8.808662654e-01 3.76 -8.838015554e-01 -8.838015554e-01 3.78 -8.851302419e-01 -8.851302419e-01 3.80 -8.849656479e-01 -8.849656479e-01 3.82 -8.834237458e-01 -8.834237458e-01 3.84 -8.806816763e-01 -8.806816763e-01 3.86 -8.768407076e-01 -8.768407076e-01 3.88 -8.720161552e-01 -8.720161552e-01 3.90 -8.663141603e-01 -8.663141603e-01 3.92 -8.598288831e-01 -8.598288831e-01 3.94 -8.526438809e-01 -8.526438809e-01 3.96 -8.448334294e-01 -8.448334294e-01 3.98 -8.364640449e-01 -8.364640449e-01 4.00 -8.275949694e-01 -8.275949694e-01 4.02 -8.182792989e-01 -8.182792989e-01 4.04 -8.085647780e-01 -8.085647780e-01 4.06 -7.984927643e-01 -7.984927643e-01 4.08 -7.881041691e-01 -7.881041691e-01 4.10 -7.774345323e-01 -7.774345323e-01 4.12 -7.665161595e-01 -7.665161595e-01 4.14 -7.553786070e-01 -7.553786070e-01 4.16 -7.440489906e-01 -7.440489906e-01 4.18 -7.325522445e-01 -7.325522445e-01 4.20 -7.209113370e-01 -7.209113370e-01 4.22 -7.092270191e-01 -7.092270191e-01 4.24 -6.974467668e-01 -6.974467668e-01 4.26 -6.855615866e-01 -6.855615866e-01 4.28 -6.735915592e-01 -6.735915592e-01 4.30 -6.615549483e-01 -6.615549483e-01 4.32 -6.494818647e-01 -6.494818647e-01 4.34 -6.374712055e-01 -6.374712055e-01 4.36 -6.254171991e-01 -6.254171991e-01 4.38 -6.133356190e-01 -6.133356190e-01 4.40 -6.012406234e-01 -6.012406234e-01 4.42 -5.891448648e-01 -5.891448648e-01 4.44 -5.770596339e-01 -5.770596339e-01 4.46 -5.649949964e-01 -5.649949964e-01 4.48 -5.529599221e-01 -5.529599221e-01 4.50 -5.409624073e-01 -5.409624073e-01 4.52 -5.290095899e-01 -5.290095899e-01 4.54 -5.171078569e-01 -5.171078569e-01 4.56 -5.052629460e-01 -5.052629460e-01 4.58 -4.934800394e-01 -4.934800394e-01 4.60 -4.817638513e-01 -4.817638513e-01 4.62 -4.701187082e-01 -4.701187082e-01 4.64 -4.585486227e-01 -4.585486227e-01 4.66 -4.470588053e-01 -4.470588053e-01 4.68 -4.356514610e-01 -4.356514610e-01 4.70 -4.243295703e-01 -4.243295703e-01 4.72 -4.130965528e-01 -4.130965528e-01 4.74 -4.019557786e-01 -4.019557786e-01 4.76 -3.909084152e-01 -3.909084152e-01 4.78 -3.799567652e-01 -3.799567652e-01 4.80 -3.691081638e-01 -3.691081638e-01 4.82 -3.583660241e-01 -3.583660241e-01 4.84 -3.477337109e-01 -3.477337109e-01 4.86 -3.372149604e-01 -3.372149604e-01 4.88 -3.268155255e-01 -3.268155255e-01 4.90 -3.165369466e-01 -3.165369466e-01 4.92 -3.063828200e-01 -3.063828200e-01 4.94 -2.963571471e-01 -2.963571471e-01 4.96 -2.864639958e-01 -2.864639958e-01 4.98 -2.767074879e-01 -2.767074879e-01 5.00 -2.670917843e-01 -2.670917843e-01 5.02 -2.576210678e-01 -2.576210678e-01 5.04 -2.482995240e-01 -2.482995240e-01 5.06 -2.391313208e-01 -2.391313208e-01 5.08 -2.301205871e-01 -2.301205871e-01 5.10 -2.212713895e-01 -2.212713895e-01 5.12 -2.125877099e-01 -2.125877099e-01 5.14 -2.040734213e-01 -2.040734213e-01 5.16 -1.957322648e-01 -1.957322648e-01 5.18 -1.875678262e-01 -1.875678262e-01 5.20 -1.795835134e-01 -1.795835134e-01 5.22 -1.717825342e-01 -1.717825342e-01 5.24 -1.641678754e-01 -1.641678754e-01 5.26 -1.567422827e-01 -1.567422827e-01 5.28 -1.495082423e-01 -1.495082423e-01 5.30 -1.424679637e-01 -1.424679637e-01 5.32 -1.356233639e-01 -1.356233639e-01 5.34 -1.289760539e-01 -1.289760539e-01 5.36 -1.225273266e-01 -1.225273266e-01 5.38 -1.162781467e-01 -1.162781467e-01 5.40 -1.102337874e-01 -1.102337874e-01 5.42 -1.044141692e-01 -1.044141692e-01 5.44 -9.879068856e-02 -9.879068856e-02 5.46 -9.336342398e-02 -9.336342398e-02 5.48 -8.813206866e-02 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-1.222277691e-02 -1.222277691e-02