# 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 = Cl2IdNa # 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 2024-11-27 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 3.161099434e+03 3.161099434e+03 1.32 2.761748840e+03 2.761748840e+03 1.34 2.419918347e+03 2.419918347e+03 1.36 2.126285664e+03 2.126285664e+03 1.38 1.873375510e+03 1.873375510e+03 1.40 1.655056229e+03 1.655056229e+03 1.42 1.466083565e+03 1.466083565e+03 1.44 1.302056057e+03 1.302056057e+03 1.46 1.159400880e+03 1.159400880e+03 1.48 1.034983209e+03 1.034983209e+03 1.50 9.261521532e+02 9.261521532e+02 1.52 8.307405292e+02 8.307405292e+02 1.54 7.469616981e+02 7.469616981e+02 1.56 6.731602797e+02 6.731602797e+02 1.58 6.079971004e+02 6.079971004e+02 1.60 5.503340715e+02 5.503340715e+02 1.62 4.992076544e+02 4.992076544e+02 1.64 4.537727229e+02 4.537727229e+02 1.66 4.133130856e+02 4.133130856e+02 1.68 3.772078788e+02 3.772078788e+02 1.70 3.449031554e+02 3.449031554e+02 1.72 3.159493739e+02 3.159493739e+02 1.74 2.899619560e+02 2.899619560e+02 1.76 2.665672729e+02 2.665672729e+02 1.78 2.454593587e+02 2.454593587e+02 1.80 2.263762861e+02 2.263762861e+02 1.82 2.090903909e+02 2.090903909e+02 1.84 1.934069098e+02 1.934069098e+02 1.86 1.791694497e+02 1.791694497e+02 1.88 1.662071351e+02 1.662071351e+02 1.90 1.543833729e+02 1.543833729e+02 1.92 1.435795565e+02 1.435795565e+02 1.94 1.336936597e+02 1.336936597e+02 1.96 1.246333262e+02 1.246333262e+02 1.98 1.163178328e+02 1.163178328e+02 2.00 1.086735709e+02 1.086735709e+02 2.02 1.016362296e+02 1.016362296e+02 2.04 9.514614817e+01 9.514614817e+01 2.06 8.914987621e+01 8.914987621e+01 2.08 8.360297857e+01 8.360297857e+01 2.10 7.846353887e+01 7.846353887e+01 2.12 7.369665957e+01 7.369665957e+01 2.14 6.926688177e+01 6.926688177e+01 2.16 6.514475450e+01 6.514475450e+01 2.18 6.130317716e+01 6.130317716e+01 2.20 5.771915415e+01 5.771915415e+01 2.22 5.437159805e+01 5.437159805e+01 2.24 5.124332101e+01 5.124332101e+01 2.26 4.831490714e+01 4.831490714e+01 2.28 4.556973463e+01 4.556973463e+01 2.30 4.299464567e+01 4.299464567e+01 2.32 4.057500171e+01 4.057500171e+01 2.34 3.829691053e+01 3.829691053e+01 2.36 3.615316475e+01 3.615316475e+01 2.38 3.413403313e+01 3.413403313e+01 2.40 3.223051340e+01 3.223051340e+01 2.42 3.043449293e+01 3.043449293e+01 2.44 2.873865561e+01 2.873865561e+01 2.46 2.713639652e+01 2.713639652e+01 2.48 2.562165407e+01 2.562165407e+01 2.50 2.418901718e+01 2.418901718e+01 2.52 2.283371792e+01 2.283371792e+01 2.54 2.155202124e+01 2.155202124e+01 2.56 2.033734517e+01 2.033734517e+01 2.58 1.918740274e+01 1.918740274e+01 2.60 1.809919083e+01 1.809919083e+01 2.62 1.706958312e+01 1.706958312e+01 2.64 1.609573959e+01 1.609573959e+01 2.66 1.517467695e+01 1.517467695e+01 2.68 1.430372417e+01 1.430372417e+01 2.70 1.348033006e+01 1.348033006e+01 2.72 1.270209279e+01 1.270209279e+01 2.74 1.196674466e+01 1.196674466e+01 2.76 1.127212413e+01 1.127212413e+01 2.78 1.061516689e+01 1.061516689e+01 2.80 9.995155455e+00 9.995155455e+00 2.82 9.409877676e+00 9.409877676e+00 2.84 8.857814487e+00 8.857814487e+00 2.86 8.336870407e+00 8.336870407e+00 2.88 7.845632374e+00 7.845632374e+00 2.90 7.382515616e+00 7.382515616e+00 2.92 6.945931064e+00 6.945931064e+00 2.94 6.534386056e+00 6.534386056e+00 2.96 6.146422922e+00 6.146422922e+00 2.98 5.780675154e+00 5.780675154e+00 3.00 5.435843869e+00 5.435843869e+00 3.02 5.110694432e+00 5.110694432e+00 3.04 4.804108203e+00 4.804108203e+00 3.06 4.514910254e+00 4.514910254e+00 3.08 4.242043632e+00 4.242043632e+00 3.10 3.984517447e+00 3.984517447e+00 3.12 3.741405243e+00 3.741405243e+00 3.14 3.511823380e+00 3.511823380e+00 3.16 3.294945736e+00 3.294945736e+00 3.18 3.089968382e+00 3.089968382e+00 3.20 2.896177040e+00 2.896177040e+00 3.22 2.712960866e+00 2.712960866e+00 3.24 2.539694995e+00 2.539694995e+00 3.26 2.375781838e+00 2.375781838e+00 3.28 2.220692442e+00 2.220692442e+00 3.30 2.073607266e+00 2.073607266e+00 3.32 1.934397076e+00 1.934397076e+00 3.34 1.802712021e+00 1.802712021e+00 3.36 1.678126514e+00 1.678126514e+00 3.38 1.560238324e+00 1.560238324e+00 3.40 1.448689049e+00 1.448689049e+00 3.42 1.343100255e+00 1.343100255e+00 3.44 1.243131073e+00 1.243131073e+00 3.46 1.148459719e+00 1.148459719e+00 3.48 1.058779237e+00 1.058779237e+00 3.50 9.737965259e-01 9.737965259e-01 3.52 8.932322366e-01 8.932322366e-01 3.54 8.168192470e-01 8.168192470e-01 3.56 7.443037594e-01 7.443037594e-01 3.58 6.754453201e-01 6.754453201e-01 3.60 6.100168420e-01 6.100168420e-01 3.62 5.478047530e-01 5.478047530e-01 3.64 4.880957827e-01 4.880957827e-01 3.66 4.310504690e-01 4.310504690e-01 3.68 3.768392910e-01 3.768392910e-01 3.70 3.252649803e-01 3.252649803e-01 3.72 2.761493308e-01 2.761493308e-01 3.74 2.293316734e-01 2.293316734e-01 3.76 1.846673117e-01 1.846673117e-01 3.78 1.420264891e-01 1.420264891e-01 3.80 1.012917930e-01 1.012917930e-01 3.82 6.235671562e-02 6.235671562e-02 3.84 2.512559925e-02 2.512559925e-02 3.86 -1.048819752e-02 -1.048819752e-02 3.88 -4.456333363e-02 -4.456333363e-02 3.90 -7.717137882e-02 -7.717137882e-02 3.92 -1.083775720e-01 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