# 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 = ClFId2 # 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 1.129120358e+03 1.129120358e+03 1.26 1.065609589e+03 1.065609589e+03 1.28 1.006237802e+03 1.006237802e+03 1.30 9.506939627e+02 9.506939627e+02 1.32 8.986842143e+02 8.986842143e+02 1.34 8.499287670e+02 8.499287670e+02 1.36 8.041912589e+02 8.041912589e+02 1.38 7.612506606e+02 7.612506606e+02 1.40 7.208969696e+02 7.208969696e+02 1.42 6.829489720e+02 6.829489720e+02 1.44 6.472400871e+02 6.472400871e+02 1.46 6.136181979e+02 6.136181979e+02 1.48 5.819409826e+02 5.819409826e+02 1.50 5.520809238e+02 5.520809238e+02 1.52 5.239159087e+02 5.239159087e+02 1.54 4.973401206e+02 4.973401206e+02 1.56 4.722545593e+02 4.722545593e+02 1.58 4.485635216e+02 4.485635216e+02 1.60 4.261823939e+02 4.261823939e+02 1.62 4.050301744e+02 4.050301744e+02 1.64 3.850288763e+02 3.850288763e+02 1.66 3.661072257e+02 3.661072257e+02 1.68 3.482008631e+02 3.482008631e+02 1.70 3.312442222e+02 3.312442222e+02 1.72 3.151810449e+02 3.151810449e+02 1.74 2.999591634e+02 2.999591634e+02 1.76 2.855269272e+02 2.855269272e+02 1.78 2.718348868e+02 2.718348868e+02 1.80 2.588417889e+02 2.588417889e+02 1.82 2.465055274e+02 2.465055274e+02 1.84 2.347886845e+02 2.347886845e+02 1.86 2.236576186e+02 2.236576186e+02 1.88 2.130817064e+02 2.130817064e+02 1.90 2.030304854e+02 2.030304854e+02 1.92 1.934751907e+02 1.934751907e+02 1.94 1.843893188e+02 1.843893188e+02 1.96 1.757477739e+02 1.757477739e+02 1.98 1.675270396e+02 1.675270396e+02 2.00 1.597059723e+02 1.597059723e+02 2.02 1.522623279e+02 1.522623279e+02 2.04 1.451759675e+02 1.451759675e+02 2.06 1.384282631e+02 1.384282631e+02 2.08 1.320036269e+02 1.320036269e+02 2.10 1.258850579e+02 1.258850579e+02 2.12 1.200563742e+02 1.200563742e+02 2.14 1.145022216e+02 1.145022216e+02 2.16 1.092101148e+02 1.092101148e+02 2.18 1.041669340e+02 1.041669340e+02 2.20 9.936019769e+01 9.936019769e+01 2.22 9.477807987e+01 9.477807987e+01 2.24 9.040836426e+01 9.040836426e+01 2.26 8.624116789e+01 8.624116789e+01 2.28 8.226674564e+01 8.226674564e+01 2.30 7.847523688e+01 7.847523688e+01 2.32 7.485679802e+01 7.485679802e+01 2.34 7.140110422e+01 7.140110422e+01 2.36 6.810217321e+01 6.810217321e+01 2.38 6.495187319e+01 6.495187319e+01 2.40 6.194249566e+01 6.194249566e+01 2.42 5.906686774e+01 5.906686774e+01 2.44 5.631806235e+01 5.631806235e+01 2.46 5.368944489e+01 5.368944489e+01 2.48 5.117637637e+01 5.117637637e+01 2.50 4.877348912e+01 4.877348912e+01 2.52 4.647583164e+01 4.647583164e+01 2.54 4.427882719e+01 4.427882719e+01 2.56 4.217823143e+01 4.217823143e+01 2.58 4.017009041e+01 4.017009041e+01 2.60 3.825028101e+01 3.825028101e+01 2.62 3.641546932e+01 3.641546932e+01 2.64 3.466284137e+01 3.466284137e+01 2.66 3.298876745e+01 3.298876745e+01 2.68 3.139039984e+01 3.139039984e+01 2.70 2.986511495e+01 2.986511495e+01 2.72 2.840999015e+01 2.840999015e+01 2.74 2.702219852e+01 2.702219852e+01 2.76 2.569899612e+01 2.569899612e+01 2.78 2.443671312e+01 2.443671312e+01 2.80 2.323404535e+01 2.323404535e+01 2.82 2.208838966e+01 2.208838966e+01 2.84 2.099707053e+01 2.099707053e+01 2.86 1.995705583e+01 1.995705583e+01 2.88 1.896683013e+01 1.896683013e+01 2.90 1.802402386e+01 1.802402386e+01 2.92 1.712629887e+01 1.712629887e+01 2.94 1.627139369e+01 1.627139369e+01 2.96 1.545712179e+01 1.545712179e+01 2.98 1.468137130e+01 1.468137130e+01 3.00 1.394210609e+01 1.394210609e+01 3.02 1.323736790e+01 1.323736790e+01 3.04 1.256527935e+01 1.256527935e+01 3.06 1.192404743e+01 1.192404743e+01 3.08 1.131196719e+01 1.131196719e+01 3.10 1.072742524e+01 1.072742524e+01 3.12 1.016890271e+01 1.016890271e+01 3.14 9.634977322e+00 9.634977322e+00 3.16 9.124090282e+00 9.124090282e+00 3.18 8.635179393e+00 8.635179393e+00 3.20 8.167179143e+00 8.167179143e+00 3.22 7.719145031e+00 7.719145031e+00 3.24 7.290105877e+00 7.290105877e+00 3.26 6.879177909e+00 6.879177909e+00 3.28 6.485557646e+00 6.485557646e+00 3.30 6.108514086e+00 6.108514086e+00 3.32 5.747380495e+00 5.747380495e+00 3.34 5.401546062e+00 5.401546062e+00 3.36 5.070447679e+00 5.070447679e+00 3.38 4.753562086e+00 4.753562086e+00 3.40 4.450398583e+00 4.450398583e+00 3.42 4.160492460e+00 4.160492460e+00 3.44 3.883399261e+00 3.883399261e+00 3.46 3.618689941e+00 3.618689941e+00 3.48 3.365946843e+00 3.365946843e+00 3.50 3.124251982e+00 3.124251982e+00 3.52 2.893794032e+00 2.893794032e+00 3.54 2.674202736e+00 2.674202736e+00 3.56 2.465061347e+00 2.465061347e+00 3.58 2.265960813e+00 2.265960813e+00 3.60 2.076499427e+00 2.076499427e+00 3.62 1.896282828e+00 1.896282828e+00 3.64 1.724411022e+00 1.724411022e+00 3.66 1.560852428e+00 1.560852428e+00 3.68 1.405412869e+00 1.405412869e+00 3.70 1.257758785e+00 1.257758785e+00 3.72 1.117678800e+00 1.117678800e+00 3.74 9.847962213e-01 9.847962213e-01 3.76 8.587523028e-01 8.587523028e-01 3.78 7.392062067e-01 7.392062067e-01 3.80 6.258345098e-01 6.258345098e-01 3.82 5.183307294e-01 5.183307294e-01 3.84 4.164048611e-01 4.164048611e-01 3.86 3.197829237e-01 3.197829237e-01 3.88 2.282065007e-01 2.282065007e-01 3.90 1.414322712e-01 1.414322712e-01 3.92 5.923151897e-02 5.923151897e-02 3.94 -1.861038823e-02 -1.861038823e-02 3.96 -9.229455630e-02 -9.229455630e-02 3.98 -1.620091647e-01 -1.620091647e-01 4.00 -2.279301112e-01 -2.279301112e-01 4.02 -2.902217002e-01 -2.902217002e-01 4.04 -3.492680605e-01 -3.492680605e-01 4.06 -4.049620174e-01 -4.049620174e-01 4.08 -4.574083425e-01 -4.574083425e-01 4.10 -5.067418039e-01 -5.067418039e-01 4.12 -5.530880266e-01 -5.530880266e-01 4.14 -5.965644694e-01 -5.965644694e-01 4.16 -6.372813772e-01 -6.372813772e-01 4.18 -6.753426923e-01 -6.753426923e-01 4.20 -7.108469114e-01 -7.108469114e-01 4.22 -7.438878757e-01 -7.438878757e-01 4.24 -7.745554868e-01 -7.745554868e-01 4.26 -8.029363411e-01 -8.029363411e-01 4.28 -8.291142787e-01 -8.291142787e-01 4.30 -8.531708467e-01 -8.531708467e-01 4.32 -8.751856765e-01 -8.751856765e-01 4.34 -8.952367797e-01 -8.952367797e-01 4.36 -9.134007649e-01 -9.134007649e-01 4.38 -9.297529844e-01 -9.297529844e-01 4.40 -9.443676148e-01 -9.443676148e-01 4.42 -9.573176816e-01 -9.573176816e-01 4.44 -9.686750345e-01 -9.686750345e-01 4.46 -9.785102830e-01 -9.785102830e-01 4.48 -9.868927001e-01 -9.868927001e-01 4.50 -9.940635101e-01 -9.940635101e-01 4.52 -9.999392297e-01 -9.999392297e-01 4.54 -1.004517110e+00 -1.004517110e+00 4.56 -1.007867324e+00 -1.007867324e+00 4.58 -1.010056895e+00 -1.010056895e+00 4.60 -1.011149688e+00 -1.011149688e+00 4.62 -1.011206412e+00 -1.011206412e+00 4.64 -1.010284624e+00 -1.010284624e+00 4.66 -1.008438747e+00 -1.008438747e+00 4.68 -1.005720101e+00 -1.005720101e+00 4.70 -1.002176945e+00 -1.002176945e+00 4.72 -9.978545356e-01 -9.978545356e-01 4.74 -9.927951999e-01 -9.927951999e-01 4.76 -9.870384243e-01 -9.870384243e-01 4.78 -9.806209597e-01 -9.806209597e-01 4.80 -9.735769407e-01 -9.735769407e-01 4.82 -9.659380203e-01 -9.659380203e-01 4.84 -9.577335168e-01 -9.577335168e-01 4.86 -9.489905735e-01 -9.489905735e-01 4.88 -9.397343278e-01 -9.397343278e-01 4.90 -9.299880883e-01 -9.299880883e-01 4.92 -9.197735183e-01 -9.197735183e-01 4.94 -9.091108230e-01 -9.091108230e-01 4.96 -8.980189375e-01 -8.980189375e-01 4.98 -8.865157144e-01 -8.865157144e-01 5.00 -8.746181085e-01 -8.746181085e-01 5.02 -8.623423547e-01 -8.623423547e-01 5.04 -8.497041403e-01 -8.497041403e-01 5.06 -8.367187662e-01 -8.367187662e-01 5.08 -8.234012982e-01 -8.234012982e-01 5.10 -8.097667052e-01 -8.097667052e-01 5.12 -7.958299838e-01 -7.958299838e-01 5.14 -7.816062684e-01 -7.816062684e-01 5.16 -7.671109264e-01 -7.671109264e-01 5.18 -7.523596367e-01 -7.523596367e-01 5.20 -7.373684539e-01 -7.373684539e-01 5.22 -7.221538559e-01 -7.221538559e-01 5.24 -7.067327770e-01 -7.067327770e-01 5.26 -6.911226261e-01 -6.911226261e-01 5.28 -6.753412914e-01 -6.753412914e-01 5.30 -6.594071325e-01 -6.594071325e-01 5.32 -6.433389602e-01 -6.433389602e-01 5.34 -6.271560065e-01 -6.271560065e-01 5.36 -6.108778849e-01 -6.108778849e-01 5.38 -5.945245426e-01 -5.945245426e-01 5.40 -5.781162066e-01 -5.781162066e-01 5.42 -5.616733232e-01 -5.616733232e-01 5.44 -5.452164943e-01 -5.452164943e-01 5.46 -5.288600667e-01 -5.288600667e-01 5.48 -5.125574864e-01 -5.125574864e-01 5.50 -4.962839344e-01 -4.962839344e-01 5.52 -4.800623771e-01 -4.800623771e-01 5.54 -4.639153311e-01 -4.639153311e-01 5.56 -4.478648125e-01 -4.478648125e-01 5.58 -4.319322868e-01 -4.319322868e-01 5.60 -4.161386214e-01 -4.161386214e-01 5.62 -4.005040395e-01 -4.005040395e-01 5.64 -3.850480761e-01 -3.850480761e-01 5.66 -3.697895363e-01 -3.697895363e-01 5.68 -3.547464557e-01 -3.547464557e-01 5.70 -3.399360626e-01 -3.399360626e-01 5.72 -3.253747426e-01 -3.253747426e-01 5.74 -3.110780060e-01 -3.110780060e-01 5.76 -2.970604560e-01 -2.970604560e-01 5.78 -2.833357610e-01 -2.833357610e-01 5.80 -2.699166280e-01 -2.699166280e-01 5.82 -2.568147792e-01 -2.568147792e-01 5.84 -2.440409308e-01 -2.440409308e-01 5.86 -2.316047753e-01 -2.316047753e-01 5.88 -2.195149657e-01 -2.195149657e-01 5.90 -2.077791042e-01 -2.077791042e-01 5.92 -1.964037328e-01 -1.964037328e-01 5.94 -1.853943288e-01 -1.853943288e-01 5.96 -1.747553034e-01 -1.747553034e-01 5.98 -1.644900042e-01 -1.644900042e-01 6.00 -1.546007220e-01 -1.546007220e-01