# 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 = CsFNa2 # 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 8.590948039e+04 8.590948039e+04 1.22 nan nan 1.24 5.461667158e+04 5.461667158e+04 1.26 4.379442104e+04 4.379442104e+04 1.28 3.524443845e+04 3.524443845e+04 1.30 2.846445602e+04 2.846445602e+04 1.32 2.306875879e+04 2.306875879e+04 1.34 1.875952735e+04 1.875952735e+04 1.36 1.530617435e+04 1.530617435e+04 1.38 1.252951786e+04 1.252951786e+04 1.40 1.028964125e+04 1.028964125e+04 1.42 8.477088433e+03 8.477088433e+03 1.44 7.005767899e+03 7.005767899e+03 1.46 5.807794166e+03 5.807794166e+03 1.48 4.829481614e+03 4.829481614e+03 1.50 4.028221798e+03 4.028221798e+03 1.52 3.370088519e+03 3.370088519e+03 1.54 2.828002076e+03 2.828002076e+03 1.56 2.380278146e+03 2.380278146e+03 1.58 2.009448482e+03 2.009448482e+03 1.60 1.701473624e+03 1.701473624e+03 1.62 1.445018827e+03 1.445018827e+03 1.64 1.230902587e+03 1.230902587e+03 1.66 1.051653915e+03 1.051653915e+03 1.68 9.011988392e+02 9.011988392e+02 1.70 7.745802894e+02 7.745802894e+02 1.72 6.677634004e+02 6.677634004e+02 1.74 5.774071271e+02 5.774071271e+02 1.76 5.007702944e+02 5.007702944e+02 1.78 4.356011518e+02 4.356011518e+02 1.80 3.800368197e+02 3.800368197e+02 1.82 3.325376778e+02 3.325376778e+02 1.84 2.918272932e+02 2.918272932e+02 1.86 2.568407727e+02 2.568407727e+02 1.88 2.266929174e+02 2.266929174e+02 1.90 2.006456456e+02 2.006456456e+02 1.92 1.780798489e+02 1.780798489e+02 1.94 1.584771038e+02 1.584771038e+02 1.96 1.414040461e+02 1.414040461e+02 1.98 1.264933338e+02 1.264933338e+02 2.00 1.134333177e+02 1.134333177e+02 2.02 1.019628107e+02 1.019628107e+02 2.04 9.186045265e+01 9.186045265e+01 2.06 8.293906323e+01 8.293906323e+01 2.08 7.503911699e+01 7.503911699e+01 2.10 6.802508141e+01 6.802508141e+01 2.12 6.178061903e+01 6.178061903e+01 2.14 5.620791952e+01 5.620791952e+01 2.16 5.122076413e+01 5.122076413e+01 2.18 4.674634002e+01 4.674634002e+01 2.20 4.272208735e+01 4.272208735e+01 2.22 3.909420583e+01 3.909420583e+01 2.24 3.581607355e+01 3.581607355e+01 2.26 3.284752056e+01 3.284752056e+01 2.28 3.015365711e+01 3.015365711e+01 2.30 2.770372417e+01 2.770372417e+01 2.32 2.547198302e+01 2.547198302e+01 2.34 2.343550354e+01 2.343550354e+01 2.36 2.157433162e+01 2.157433162e+01 2.38 1.987016217e+01 1.987016217e+01 2.40 1.830778519e+01 1.830778519e+01 2.42 1.687348071e+01 1.687348071e+01 2.44 1.555511320e+01 1.555511320e+01 2.46 1.434191817e+01 1.434191817e+01 2.48 1.322424161e+01 1.322424161e+01 2.50 1.219362342e+01 1.219362342e+01 2.52 1.124215544e+01 1.124215544e+01 2.54 1.036314004e+01 1.036314004e+01 2.56 9.550646181e+00 9.550646181e+00 2.58 8.799141657e+00 8.799141657e+00 2.60 8.103587043e+00 8.103587043e+00 2.62 7.459243320e+00 7.459243320e+00 2.64 6.862213449e+00 6.862213449e+00 2.66 6.308766009e+00 6.308766009e+00 2.68 5.795495328e+00 5.795495328e+00 2.70 5.319322837e+00 5.319322837e+00 2.72 4.877404040e+00 4.877404040e+00 2.74 4.467177613e+00 4.467177613e+00 2.76 4.086302096e+00 4.086302096e+00 2.78 3.732634430e+00 3.732634430e+00 2.80 3.404202756e+00 3.404202756e+00 2.82 3.099152508e+00 3.099152508e+00 2.84 2.815922684e+00 2.815922684e+00 2.86 2.552990632e+00 2.552990632e+00 2.88 2.308955213e+00 2.308955213e+00 2.90 2.082521282e+00 2.082521282e+00 2.92 1.872487978e+00 1.872487978e+00 2.94 1.677743827e+00 1.677743827e+00 2.96 1.497255478e+00 1.497255478e+00 2.98 1.330060019e+00 1.330060019e+00 3.00 1.175251591e+00 1.175251591e+00 3.02 1.031976046e+00 1.031976046e+00 3.04 8.994698592e-01 8.994698592e-01 3.06 7.769935710e-01 7.769935710e-01 3.08 6.638502281e-01 6.638502281e-01 3.10 5.593861216e-01 5.593861216e-01 3.12 4.629872929e-01 4.629872929e-01 3.14 3.740771302e-01 3.740771302e-01 3.16 2.921348280e-01 2.921348280e-01 3.18 2.166356030e-01 2.166356030e-01 3.20 1.470913271e-01 1.470913271e-01 3.22 8.306518572e-02 8.306518572e-02 3.24 2.409700187e-02 2.409700187e-02 3.26 -3.019049157e-02 -3.019049157e-02 3.28 -8.011852482e-02 -8.011852482e-02 3.30 -1.259877485e-01 -1.259877485e-01 3.32 -1.681339901e-01 -1.681339901e-01 3.34 -2.069564147e-01 -2.069564147e-01 3.36 -2.425285253e-01 -2.425285253e-01 3.38 -2.750996381e-01 -2.750996381e-01 3.40 -3.048970616e-01 -3.048970616e-01 3.42 -3.321278276e-01 -3.321278276e-01 3.44 -3.569803761e-01 -3.569803761e-01 3.46 -3.796261805e-01 -3.796261805e-01 3.48 -4.002212979e-01 -4.002212979e-01 3.50 -4.189078346e-01 -4.189078346e-01 3.52 -4.358153173e-01 -4.358153173e-01 3.54 -4.510619651e-01 -4.510619651e-01 3.56 -4.647558583e-01 -4.647558583e-01 3.58 -4.769960037e-01 -4.769960037e-01 3.60 -4.878732982e-01 -4.878732982e-01 3.62 -4.974713930e-01 -4.974713930e-01 3.64 -5.058674659e-01 -5.058674659e-01 3.66 -5.131329046e-01 -5.131329046e-01 3.68 -5.193352815e-01 -5.193352815e-01 3.70 -5.246626100e-01 -5.246626100e-01 3.72 -5.290168761e-01 -5.290168761e-01 3.74 -5.324568279e-01 -5.324568279e-01 3.76 -5.350366798e-01 -5.350366798e-01 3.78 -5.368068024e-01 -5.368068024e-01 3.80 -5.378142320e-01 -5.378142320e-01 3.82 -5.381029783e-01 -5.381029783e-01 3.84 -5.377417810e-01 -5.377417810e-01 3.86 -5.367377762e-01 -5.367377762e-01 3.88 -5.351248670e-01 -5.351248670e-01 3.90 -5.329389535e-01 -5.329389535e-01 3.92 -5.302137741e-01 -5.302137741e-01 3.94 -5.269788935e-01 -5.269788935e-01 3.96 -5.232893199e-01 -5.232893199e-01 3.98 -5.192440145e-01 -5.192440145e-01 4.00 -5.147539851e-01 -5.147539851e-01 4.02 -5.098485698e-01 -5.098485698e-01 4.04 -5.045554571e-01 -5.045554571e-01 4.06 -4.989008463e-01 -4.989008463e-01 4.08 -4.929073019e-01 -4.929073019e-01 4.10 -4.866007982e-01 -4.866007982e-01 4.12 -4.800040547e-01 -4.800040547e-01 4.14 -4.731385952e-01 -4.731385952e-01 4.16 -4.660250317e-01 -4.660250317e-01 4.18 -4.586831414e-01 -4.586831414e-01 4.20 -4.511319329e-01 -4.511319329e-01 4.22 -4.433897033e-01 -4.433897033e-01 4.24 -4.354740862e-01 -4.354740862e-01 4.26 -4.274020920e-01 -4.274020920e-01 4.28 -4.191901420e-01 -4.191901420e-01 4.30 -4.108540956e-01 -4.108540956e-01 4.32 -4.024088394e-01 -4.024088394e-01 4.34 -3.938695987e-01 -3.938695987e-01 4.36 -3.852507524e-01 -3.852507524e-01 4.38 -3.765660925e-01 -3.765660925e-01 4.40 -3.678289283e-01 -3.678289283e-01 4.42 -3.590520944e-01 -3.590520944e-01 4.44 -3.502479579e-01 -3.502479579e-01 4.46 -3.414284245e-01 -3.414284245e-01 4.48 -3.326049447e-01 -3.326049447e-01 4.50 -3.237912212e-01 -3.237912212e-01 4.52 -3.152207227e-01 -3.152207227e-01 4.54 -3.066698572e-01 -3.066698572e-01 4.56 -2.981255468e-01 -2.981255468e-01 4.58 -2.896006831e-01 -2.896006831e-01 4.60 -2.811072537e-01 -2.811072537e-01 4.62 -2.726565223e-01 -2.726565223e-01 4.64 -2.642590670e-01 -2.642590670e-01 4.66 -2.559247458e-01 -2.559247458e-01 4.68 -2.476623843e-01 -2.476623843e-01 4.70 -2.394813642e-01 -2.394813642e-01 4.72 -2.313898486e-01 -2.313898486e-01 4.74 -2.233954769e-01 -2.233954769e-01 4.76 -2.155053925e-01 -2.155053925e-01 4.78 -2.077262677e-01 -2.077262677e-01 4.80 -2.000643279e-01 -2.000643279e-01 4.82 -1.925253726e-01 -1.925253726e-01 4.84 -1.851147958e-01 -1.851147958e-01 4.86 -1.778376031e-01 -1.778376031e-01 4.88 -1.706984281e-01 -1.706984281e-01 4.90 -1.637015463e-01 -1.637015463e-01 4.92 -1.568508868e-01 -1.568508868e-01 4.94 -1.501500433e-01 -1.501500433e-01 4.96 -1.436022825e-01 -1.436022825e-01 4.98 -1.372105514e-01 -1.372105514e-01 5.00 -1.309774831e-01 -1.309774831e-01 5.02 -1.249054014e-01 -1.249054014e-01 5.04 -1.189963245e-01 -1.189963245e-01 5.06 -1.132519676e-01 -1.132519676e-01 5.08 -1.076737447e-01 -1.076737447e-01 5.10 -1.022627707e-01 -1.022627707e-01 5.12 -9.701986194e-02 -9.701986194e-02 5.14 -9.194553798e-02 -9.194553798e-02 5.16 -8.704002250e-02 -8.704002250e-02 5.18 -8.230324499e-02 -8.230324499e-02 5.20 -7.773484278e-02 -7.773484278e-02 5.22 -7.333416364e-02 -7.333416364e-02 5.24 -6.910026919e-02 -6.910026919e-02 5.26 -6.503193917e-02 -6.503193917e-02 5.28 -6.112767667e-02 -6.112767667e-02 5.30 -5.738571447e-02 -5.738571447e-02 5.32 -5.380402243e-02 -5.380402243e-02 5.34 -5.038031608e-02 -5.038031608e-02 5.36 -4.711206636e-02 -4.711206636e-02 5.38 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