# 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 = BrK2Rb # 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 2.242696186e+07 2.242696186e+07 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 7.988384579e+06 7.988384579e+06 1.40 6.228883377e+06 6.228883377e+06 1.42 4.873916679e+06 4.873916679e+06 1.44 3.826647396e+06 3.826647396e+06 1.46 3.014316205e+06 3.014316205e+06 1.48 2.382035977e+06 2.382035977e+06 1.50 1.888242399e+06 1.888242399e+06 1.52 1.501340804e+06 1.501340804e+06 1.54 1.197226627e+06 1.197226627e+06 1.56 9.574451676e+05 9.574451676e+05 1.58 7.678174248e+05 7.678174248e+05 1.60 6.174128831e+05 6.174128831e+05 1.62 4.977777579e+05 4.977777579e+05 1.64 4.023525999e+05 4.023525999e+05 1.66 3.260317781e+05 3.260317781e+05 1.68 2.648294023e+05 2.648294023e+05 1.70 2.156244438e+05 2.156244438e+05 1.72 1.759658962e+05 1.759658962e+05 1.74 1.439234380e+05 1.439234380e+05 1.76 1.179728004e+05 1.179728004e+05 1.78 9.690702240e+04 9.690702240e+04 1.80 7.976787481e+04 7.976787481e+04 1.82 6.579256919e+04 6.579256919e+04 1.84 5.437249544e+04 5.437249544e+04 1.86 4.502085615e+04 4.502085615e+04 1.88 3.734728713e+04 3.734728713e+04 1.90 3.103808250e+04 3.103808250e+04 1.92 2.584051361e+04 2.584051361e+04 1.94 2.155055562e+04 2.155055562e+04 1.96 1.800315488e+04 1.800315488e+04 1.98 1.506445147e+04 1.506445147e+04 2.00 1.262567168e+04 1.262567168e+04 2.02 1.059829478e+04 1.059829478e+04 2.04 8.910063351e+03 8.910063351e+03 2.06 7.501915666e+03 7.501915666e+03 2.08 6.325495275e+03 6.325495275e+03 2.10 5.341124525e+03 5.341124525e+03 2.12 4.516187034e+03 4.516187034e+03 2.14 3.823826782e+03 3.823826782e+03 2.16 3.241886961e+03 3.241886961e+03 2.18 2.752069972e+03 2.752069972e+03 2.20 2.339204561e+03 2.339204561e+03 2.22 1.990726768e+03 1.990726768e+03 2.24 1.696206675e+03 1.696206675e+03 2.26 1.446964555e+03 1.446964555e+03 2.28 1.235768535e+03 1.235768535e+03 2.30 1.056588218e+03 1.056588218e+03 2.32 9.043850370e+02 9.043850370e+02 2.34 7.749434367e+02 7.749434367e+02 2.36 6.647329318e+02 6.647329318e+02 2.38 5.707894941e+02 5.707894941e+02 2.40 4.906208627e+02 4.906208627e+02 2.42 4.221316265e+02 4.221316265e+02 2.44 3.635603797e+02 3.635603797e+02 2.46 3.134160856e+02 3.134160856e+02 2.48 2.704414714e+02 2.704414714e+02 2.50 2.335738198e+02 2.335738198e+02 2.52 2.019136245e+02 2.019136245e+02 2.54 1.746988822e+02 1.746988822e+02 2.56 1.512828111e+02 1.512828111e+02 2.58 1.311160476e+02 1.311160476e+02 2.60 1.137313512e+02 1.137313512e+02 2.62 9.873346109e+01 9.873346109e+01 2.64 8.578169686e+01 8.578169686e+01 2.66 7.458608072e+01 7.458608072e+01 2.68 6.490000321e+01 6.490000321e+01 2.70 5.651435066e+01 5.651435066e+01 2.72 4.924661502e+01 4.924661502e+01 2.74 4.294225300e+01 4.294225300e+01 2.76 3.746927568e+01 3.746927568e+01 2.78 3.271407031e+01 3.271407031e+01 2.80 2.857906615e+01 2.857906615e+01 2.82 2.498044942e+01 2.498044942e+01 2.84 2.184612225e+01 2.184612225e+01 2.86 1.911393227e+01 1.911393227e+01 2.88 1.673020353e+01 1.673020353e+01 2.90 1.464913273e+01 1.464913273e+01 2.92 1.283085846e+01 1.283085846e+01 2.94 1.124094240e+01 1.124094240e+01 2.96 9.849607532e+00 9.849607532e+00 2.98 8.631477575e+00 8.631477575e+00 3.00 7.563863333e+00 7.563863333e+00 3.02 6.627324184e+00 6.627324184e+00 3.04 5.805101734e+00 5.805101734e+00 3.06 5.082626537e+00 5.082626537e+00 3.08 4.447255123e+00 4.447255123e+00 3.10 3.888069136e+00 3.888069136e+00 3.12 3.395520628e+00 3.395520628e+00 3.14 2.961302371e+00 2.961302371e+00 3.16 2.578182301e+00 2.578182301e+00 3.18 2.239845061e+00 2.239845061e+00 3.20 1.940797820e+00 1.940797820e+00 3.22 1.676278601e+00 1.676278601e+00 3.24 1.442105892e+00 1.442105892e+00 3.26 1.234628146e+00 1.234628146e+00 3.28 1.050654289e+00 1.050654289e+00 3.30 8.873934331e-01 8.873934331e-01 3.32 7.424025532e-01 7.424025532e-01 3.34 6.135410694e-01 6.135410694e-01 3.36 4.989314258e-01 4.989314258e-01 3.38 3.969439542e-01 3.969439542e-01 3.40 3.061065249e-01 3.061065249e-01 3.42 2.251432926e-01 2.251432926e-01 3.44 1.529293800e-01 1.529293800e-01 3.46 8.847201293e-02 8.847201293e-02 3.48 3.089366926e-02 3.089366926e-02 3.50 -2.058235910e-02 -2.058235910e-02 3.52 -6.664845487e-02 -6.664845487e-02 3.54 -1.079683379e-01 -1.079683379e-01 3.56 -1.449833641e-01 -1.449833641e-01 3.58 -1.782140890e-01 -1.782140890e-01 3.60 -2.080707618e-01 -2.080707618e-01 3.62 -2.349073730e-01 -2.349073730e-01 3.64 -2.591243056e-01 -2.591243056e-01 3.66 -2.810202562e-01 -2.810202562e-01 3.68 -3.008599379e-01 -3.008599379e-01 3.70 -3.188775327e-01 -3.188775327e-01 3.72 -3.352797500e-01 -3.352797500e-01 3.74 -3.502485549e-01 -3.502485549e-01 3.76 -3.640372228e-01 -3.640372228e-01 3.78 -3.768548568e-01 -3.768548568e-01 3.80 -3.885998362e-01 -3.885998362e-01 3.82 -3.993886317e-01 -3.993886317e-01 3.84 -4.093214535e-01 -4.093214535e-01 3.86 -4.184840452e-01 -4.184840452e-01 3.88 -4.269493423e-01 -4.269493423e-01 3.90 -4.347790043e-01 -4.347790043e-01 3.92 -4.420248249e-01 -4.420248249e-01 3.94 -4.487299605e-01 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