# 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 = K2NaRb # 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 9.391185017e+02 nan 1.30 8.855042122e+02 8.855042122e+02 1.32 8.353465158e+02 8.353465158e+02 1.34 7.883899942e+02 7.883899942e+02 1.36 7.443976306e+02 7.443976306e+02 1.38 7.031512649e+02 7.031512649e+02 1.40 6.644555519e+02 6.644555519e+02 1.42 6.281281093e+02 6.281281093e+02 1.44 5.940013594e+02 5.940013594e+02 1.46 5.619200209e+02 5.619200209e+02 1.48 5.317472422e+02 5.317472422e+02 1.50 5.033521111e+02 5.033521111e+02 1.52 4.766162884e+02 4.766162884e+02 1.54 4.514284752e+02 4.514284752e+02 1.56 4.276894614e+02 4.276894614e+02 1.58 4.053049956e+02 4.053049956e+02 1.60 3.841873949e+02 3.841873949e+02 1.62 3.642554964e+02 3.642554964e+02 1.64 3.454317719e+02 3.454317719e+02 1.66 3.276478735e+02 3.276478735e+02 1.68 3.108404289e+02 3.108404289e+02 1.70 2.949487852e+02 2.949487852e+02 1.72 2.799163286e+02 2.799163286e+02 1.74 2.656918474e+02 2.656918474e+02 1.76 2.522259320e+02 2.522259320e+02 1.78 2.394745788e+02 2.394745788e+02 1.80 2.273961168e+02 2.273961168e+02 1.82 2.159518689e+02 2.159518689e+02 1.84 2.051065108e+02 2.051065108e+02 1.86 1.948259051e+02 1.948259051e+02 1.88 1.850792718e+02 1.850792718e+02 1.90 1.758371003e+02 1.758371003e+02 1.92 1.670713527e+02 1.670713527e+02 1.94 1.587564408e+02 1.587564408e+02 1.96 1.508679181e+02 1.508679181e+02 1.98 1.433827953e+02 1.433827953e+02 2.00 1.362781271e+02 1.362781271e+02 2.02 1.295344050e+02 1.295344050e+02 2.04 1.231323069e+02 1.231323069e+02 2.06 1.170530368e+02 1.170530368e+02 2.08 1.112794707e+02 1.112794707e+02 2.10 1.057948851e+02 1.057948851e+02 2.12 1.005827768e+02 1.005827768e+02 2.14 9.562913561e+01 9.562913561e+01 2.16 9.092008683e+01 9.092008683e+01 2.18 8.644218413e+01 8.644218413e+01 2.20 8.218321772e+01 8.218321772e+01 2.22 7.813145385e+01 7.813145385e+01 2.24 7.427588403e+01 7.427588403e+01 2.26 7.060584783e+01 7.060584783e+01 2.28 6.711182082e+01 6.711182082e+01 2.30 6.378495532e+01 6.378495532e+01 2.32 6.061687435e+01 6.061687435e+01 2.34 5.759961290e+01 5.759961290e+01 2.36 5.472567009e+01 5.472567009e+01 2.38 5.198802254e+01 5.198802254e+01 2.40 4.937996102e+01 4.937996102e+01 2.42 4.689506079e+01 4.689506079e+01 2.44 4.452806312e+01 4.452806312e+01 2.46 4.227344972e+01 4.227344972e+01 2.48 4.012602272e+01 4.012602272e+01 2.50 3.808072889e+01 3.808072889e+01 2.52 3.613289490e+01 3.613289490e+01 2.54 3.427839144e+01 3.427839144e+01 2.56 3.251299452e+01 3.251299452e+01 2.58 3.083268120e+01 3.083268120e+01 2.60 2.923349667e+01 2.923349667e+01 2.62 2.771182784e+01 2.771182784e+01 2.64 2.626426488e+01 2.626426488e+01 2.66 2.488741296e+01 2.488741296e+01 2.68 2.357780517e+01 2.357780517e+01 2.70 2.233214460e+01 2.233214460e+01 2.72 2.114790432e+01 2.114790432e+01 2.74 2.002206597e+01 2.002206597e+01 2.76 1.895185798e+01 1.895185798e+01 2.78 1.793478266e+01 1.793478266e+01 2.80 1.696821803e+01 1.696821803e+01 2.82 1.604963197e+01 1.604963197e+01 2.84 1.517667467e+01 1.517667467e+01 2.86 1.434697946e+01 1.434697946e+01 2.88 1.355818032e+01 1.355818032e+01 2.90 1.280854280e+01 1.280854280e+01 2.92 1.209605412e+01 1.209605412e+01 2.94 1.141880189e+01 1.141880189e+01 2.96 1.077497092e+01 1.077497092e+01 2.98 1.016283995e+01 1.016283995e+01 3.00 9.580778560e+00 9.580778560e+00 3.02 9.027243937e+00 9.027243937e+00 3.04 8.500777677e+00 8.500777677e+00 3.06 7.999973571e+00 7.999973571e+00 3.08 7.523520856e+00 7.523520856e+00 3.10 7.070253959e+00 7.070253959e+00 3.12 6.639014367e+00 6.639014367e+00 3.14 6.228711716e+00 6.228711716e+00 3.16 5.838320063e+00 5.838320063e+00 3.18 5.466854850e+00 5.466854850e+00 3.20 5.113408327e+00 5.113408327e+00 3.22 4.777154841e+00 4.777154841e+00 3.24 4.457286536e+00 4.457286536e+00 3.26 4.153042058e+00 4.153042058e+00 3.28 3.863703048e+00 3.863703048e+00 3.30 3.588590776e+00 3.588590776e+00 3.32 3.327062940e+00 3.327062940e+00 3.34 3.078510667e+00 3.078510667e+00 3.36 2.842355712e+00 2.842355712e+00 3.38 2.618047890e+00 2.618047890e+00 3.40 2.405062727e+00 2.405062727e+00 3.42 2.202899351e+00 2.202899351e+00 3.44 2.011078622e+00 2.011078622e+00 3.46 1.829071487e+00 1.829071487e+00 3.48 1.656494664e+00 1.656494664e+00 3.50 1.492958729e+00 1.492958729e+00 3.52 1.338053134e+00 1.338053134e+00 3.54 1.191148649e+00 1.191148649e+00 3.56 1.052030730e+00 1.052030730e+00 3.58 9.204797028e-01 9.204797028e-01 3.60 7.961320873e-01 7.961320873e-01 3.62 6.786405692e-01 6.786405692e-01 3.64 5.676733728e-01 5.676733728e-01 3.66 4.629137161e-01 4.629137161e-01 3.68 3.640593302e-01 3.640593302e-01 3.70 2.708220265e-01 2.708220265e-01 3.72 1.829272974e-01 1.829272974e-01 3.74 1.001139342e-01 1.001139342e-01 3.76 2.204005023e-02 2.204005023e-02 3.78 -5.159959477e-02 -5.159959477e-02 3.80 -1.208054103e-01 -1.208054103e-01 3.82 -1.858003414e-01 -1.858003414e-01 3.84 -2.467942360e-01 -2.467942360e-01 3.86 -3.039845091e-01 -3.039845091e-01 3.88 -3.575568092e-01 -3.575568092e-01 3.90 -4.076856861e-01 -4.076856861e-01 3.92 -4.545352543e-01 -4.545352543e-01 3.94 -4.982598479e-01 -4.982598479e-01 3.96 -5.390159847e-01 -5.390159847e-01 3.98 -5.769754835e-01 -5.769754835e-01 4.00 -6.122091462e-01 -6.122091462e-01 4.02 -6.448402691e-01 -6.448402691e-01 4.04 -6.749851536e-01 -6.749851536e-01 4.06 -7.027536650e-01 -7.027536650e-01 4.08 -7.282497611e-01 -7.282497611e-01 4.10 -7.515719867e-01 -7.515719867e-01 4.12 -7.728139352e-01 -7.728139352e-01 4.14 -7.920646753e-01 -7.920646753e-01 4.16 -8.094091433e-01 -8.094091433e-01 4.18 -8.249285025e-01 -8.249285025e-01 4.20 -8.387004685e-01 -8.387004685e-01 4.22 -8.507996046e-01 -8.507996046e-01 4.24 -8.612975859e-01 -8.612975859e-01 4.26 -8.702634362e-01 -8.702634362e-01 4.28 -8.777637386e-01 -8.777637386e-01 4.30 -8.838628220e-01 -8.838628220e-01 4.32 -8.886364200e-01 -8.886364200e-01 4.34 -8.922287479e-01 -8.922287479e-01 4.36 -8.945787984e-01 -8.945787984e-01 4.38 -8.957468034e-01 -8.957468034e-01 4.40 -8.957909357e-01 -8.957909357e-01 4.42 -8.947674250e-01 -8.947674250e-01 4.44 -8.927306771e-01 -8.927306771e-01 4.46 -8.897333808e-01 -8.897333808e-01 4.48 -8.858266027e-01 -8.858266027e-01 4.50 -8.811070973e-01 -8.811070973e-01 4.52 -8.755829720e-01 -8.755829720e-01 4.54 -8.692824272e-01 -8.692824272e-01 4.56 -8.622525891e-01 -8.622525891e-01 4.58 -8.545390405e-01 -8.545390405e-01 4.60 -8.461858882e-01 -8.461858882e-01 4.62 -8.372358224e-01 -8.372358224e-01 4.64 -8.277301692e-01 -8.277301692e-01 4.66 -8.177089347e-01 -8.177089347e-01 4.68 -8.072108432e-01 -8.072108432e-01 4.70 -7.962733688e-01 -7.962733688e-01 4.72 -7.849327612e-01 -7.849327612e-01 4.74 -7.732240671e-01 -7.732240671e-01 4.76 -7.611811461e-01 -7.611811461e-01 4.78 -7.488366840e-01 -7.488366840e-01 4.80 -7.362222014e-01 -7.362222014e-01 4.82 -7.233680616e-01 -7.233680616e-01 4.84 -7.103034747e-01 -7.103034747e-01 4.86 -6.970565022e-01 -6.970565022e-01 4.88 -6.836540596e-01 -6.836540596e-01 4.90 -6.701219198e-01 -6.701219198e-01 4.92 -6.564847161e-01 -6.564847161e-01 4.94 -6.427659473e-01 -6.427659473e-01 4.96 -6.289879831e-01 -6.289879831e-01 4.98 -6.151720717e-01 -6.151720717e-01 5.00 -6.013383501e-01 -6.013383501e-01 5.02 -5.875058557e-01 -5.875058557e-01 5.04 -5.736925415e-01 -5.736925415e-01 5.06 -5.599152934e-01 -5.599152934e-01 5.08 -5.461899508e-01 -5.461899508e-01 5.10 -5.325313301e-01 -5.325313301e-01 5.12 -5.189532507e-01 -5.189532507e-01 5.14 -5.054685636e-01 -5.054685636e-01 5.16 -4.920891839e-01 -4.920891839e-01 5.18 -4.788261236e-01 -4.788261236e-01 5.20 -4.656895288e-01 -4.656895288e-01 5.22 -4.526887170e-01 -4.526887170e-01 5.24 -4.398322174e-01 -4.398322174e-01 5.26 -4.271278111e-01 -4.271278111e-01 5.28 -4.145825739e-01 -4.145825739e-01 5.30 -4.022029176e-01 -4.022029176e-01 5.32 -3.899946336e-01 -3.899946336e-01 5.34 -3.779629346e-01 -3.779629346e-01 5.36 -3.661124967e-01 -3.661124967e-01 5.38 -3.544475007e-01 -3.544475007e-01 5.40 -3.429716713e-01 -3.429716713e-01 5.42 -3.316883159e-01 -3.316883159e-01 5.44 -3.206003606e-01 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-1.048828199e-01 -1.048828199e-01 5.98 -9.940566639e-02 -9.940566639e-02 6.00 -9.414313308e-02 -9.414313308e-02