# 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 = ClLiNa2 # 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 5.340276101e+03 5.340276101e+03 1.22 4.490850982e+03 4.490850982e+03 1.24 3.789552146e+03 3.789552146e+03 1.26 3.208257260e+03 3.208257260e+03 1.28 2.724706233e+03 2.724706233e+03 1.30 2.321199917e+03 2.321199917e+03 1.32 1.983162571e+03 1.983162571e+03 1.34 1.699152269e+03 1.699152269e+03 1.36 1.459726233e+03 1.459726233e+03 1.38 1.257249159e+03 1.257249159e+03 1.40 1.085576840e+03 1.085576840e+03 1.42 9.395420287e+02 9.395420287e+02 1.44 8.149889060e+02 8.149889060e+02 1.46 7.085255747e+02 7.085255747e+02 1.48 6.172701543e+02 6.172701543e+02 1.50 5.388459647e+02 5.388459647e+02 1.52 4.712823743e+02 4.712823743e+02 1.54 4.129735274e+02 4.129735274e+02 1.56 3.625244894e+02 3.625244894e+02 1.58 3.187630352e+02 3.187630352e+02 1.60 2.807314074e+02 2.807314074e+02 1.62 2.476172194e+02 2.476172194e+02 1.64 2.187251474e+02 2.187251474e+02 1.66 1.934636158e+02 1.934636158e+02 1.68 1.713350579e+02 1.713350579e+02 1.70 1.519196737e+02 1.519196737e+02 1.72 1.348614834e+02 1.348614834e+02 1.74 1.198523540e+02 1.198523540e+02 1.76 1.066190102e+02 1.066190102e+02 1.78 9.493269446e+01 9.493269446e+01 1.80 8.459637311e+01 8.459637311e+01 1.82 7.543911620e+01 7.543911620e+01 1.84 6.731303835e+01 6.731303835e+01 1.86 6.010088346e+01 6.010088346e+01 1.88 5.368816800e+01 5.368816800e+01 1.90 4.797843360e+01 4.797843360e+01 1.92 4.288783977e+01 4.288783977e+01 1.94 3.834294781e+01 3.834294781e+01 1.96 3.427907555e+01 3.427907555e+01 1.98 3.064147304e+01 3.064147304e+01 2.00 2.738076678e+01 2.738076678e+01 2.02 2.445269865e+01 2.445269865e+01 2.04 2.182108700e+01 2.182108700e+01 2.06 1.945257033e+01 1.945257033e+01 2.08 1.731823251e+01 1.731823251e+01 2.10 1.539117818e+01 1.539117818e+01 2.12 1.365011185e+01 1.365011185e+01 2.14 1.207561509e+01 1.207561509e+01 2.16 1.065015325e+01 1.065015325e+01 2.18 9.358916584e+00 9.358916584e+00 2.20 8.188590496e+00 8.188590496e+00 2.22 7.127448577e+00 7.127448577e+00 2.24 6.165639993e+00 6.165639993e+00 2.26 5.293308720e+00 5.293308720e+00 2.28 4.502077392e+00 4.502077392e+00 2.30 3.784520786e+00 3.784520786e+00 2.32 3.134332240e+00 3.134332240e+00 2.34 2.544702685e+00 2.544702685e+00 2.36 2.011477655e+00 2.011477655e+00 2.38 1.529747065e+00 1.529747065e+00 2.40 1.094936406e+00 1.094936406e+00 2.42 7.028923016e-01 7.028923016e-01 2.44 3.498247094e-01 3.498247094e-01 2.46 3.225626860e-02 3.225626860e-02 2.48 -2.530516748e-01 -2.530516748e-01 2.50 -5.093382809e-01 -5.093382809e-01 2.52 -7.390984211e-01 -7.390984211e-01 2.54 -9.442588097e-01 -9.442588097e-01 2.56 -1.127862726e+00 -1.127862726e+00 2.58 -1.291219688e+00 -1.291219688e+00 2.60 -1.435905244e+00 -1.435905244e+00 2.62 -1.563654427e+00 -1.563654427e+00 2.64 -1.676084282e+00 -1.676084282e+00 2.66 -1.774547117e+00 -1.774547117e+00 2.68 -1.860237156e+00 -1.860237156e+00 2.70 -1.934724430e+00 -1.934724430e+00 2.72 -1.998860291e+00 -1.998860291e+00 2.74 -2.053438537e+00 -2.053438537e+00 2.76 -2.099326090e+00 -2.099326090e+00 2.78 -2.137307759e+00 -2.137307759e+00 2.80 -2.168104803e+00 -2.168104803e+00 2.82 -2.192417737e+00 -2.192417737e+00 2.84 -2.210740012e+00 -2.210740012e+00 2.86 -2.223746468e+00 -2.223746468e+00 2.88 -2.231763487e+00 -2.231763487e+00 2.90 -2.235190573e+00 -2.235190573e+00 2.92 -2.234443225e+00 -2.234443225e+00 2.94 -2.229887331e+00 -2.229887331e+00 2.96 -2.221853304e+00 -2.221853304e+00 2.98 -2.210639962e+00 -2.210639962e+00 3.00 -2.196538154e+00 -2.196538154e+00 3.02 -2.179780423e+00 -2.179780423e+00 3.04 -2.160683868e+00 -2.160683868e+00 3.06 -2.139350972e+00 -2.139350972e+00 3.08 -2.115957474e+00 -2.115957474e+00 3.10 -2.090680191e+00 -2.090680191e+00 3.12 -2.063683641e+00 -2.063683641e+00 3.14 -2.035122306e+00 -2.035122306e+00 3.16 -2.005142376e+00 -2.005142376e+00 3.18 -1.973883285e+00 -1.973883285e+00 3.20 -1.941479062e+00 -1.941479062e+00 3.22 -1.908059093e+00 -1.908059093e+00 3.24 -1.873798481e+00 -1.873798481e+00 3.26 -1.838823269e+00 -1.838823269e+00 3.28 -1.803434189e+00 -1.803434189e+00 3.30 -1.767549488e+00 -1.767549488e+00 3.32 -1.731172115e+00 -1.731172115e+00 3.34 -1.694434230e+00 -1.694434230e+00 3.36 -1.657462944e+00 -1.657462944e+00 3.38 -1.620380135e+00 -1.620380135e+00 3.40 -1.583302109e+00 -1.583302109e+00 3.42 -1.546339118e+00 -1.546339118e+00 3.44 -1.509594800e+00 -1.509594800e+00 3.46 -1.473165563e+00 -1.473165563e+00 3.48 -1.437160717e+00 -1.437160717e+00 3.50 -1.401648703e+00 -1.401648703e+00 3.52 -1.366686393e+00 -1.366686393e+00 3.54 -1.332336434e+00 -1.332336434e+00 3.56 -1.298651872e+00 -1.298651872e+00 3.58 -1.265676087e+00 -1.265676087e+00 3.60 -1.233442882e+00 -1.233442882e+00 3.62 -1.201976755e+00 -1.201976755e+00 3.64 -1.171293327e+00 -1.171293327e+00 3.66 -1.141399921e+00 -1.141399921e+00 3.68 -1.112296267e+00 -1.112296267e+00 3.70 -1.083975307e+00 -1.083975307e+00 3.72 -1.056504406e+00 -1.056504406e+00 3.74 -1.029789064e+00 -1.029789064e+00 3.76 -1.003786492e+00 -1.003786492e+00 3.78 -9.784742404e-01 -9.784742404e-01 3.80 -9.538262880e-01 -9.538262880e-01 3.82 -9.298168861e-01 -9.298168861e-01 3.84 -9.064182061e-01 -9.064182061e-01 3.86 -8.836020754e-01 -8.836020754e-01 3.88 -8.613405805e-01 -8.613405805e-01 3.90 -8.396305602e-01 -8.396305602e-01 3.92 -8.185487689e-01 -8.185487689e-01 3.94 -7.979191764e-01 -7.979191764e-01 3.96 -7.777444738e-01 -7.777444738e-01 3.98 -7.580886949e-01 -7.580886949e-01 4.00 -7.388219244e-01 -7.388219244e-01 4.02 -7.199119671e-01 -7.199119671e-01 4.04 -7.015787074e-01 -7.015787074e-01 4.06 -6.835616693e-01 -6.835616693e-01 4.08 -6.658224398e-01 -6.658224398e-01 4.10 -6.483618603e-01 -6.483618603e-01 4.12 -6.311800105e-01 -6.311800105e-01 4.14 -6.142763122e-01 -6.142763122e-01 4.16 -5.976496278e-01 -5.976496278e-01 4.18 -5.812983539e-01 -5.812983539e-01 4.20 -5.652205082e-01 -5.652205082e-01 4.22 -5.494138112e-01 -5.494138112e-01 4.24 -5.338757612e-01 -5.338757612e-01 4.26 -5.186037028e-01 -5.186037028e-01 4.28 -5.035948891e-01 -5.035948891e-01 4.30 -4.888465370e-01 -4.888465370e-01 4.32 -4.743558763e-01 -4.743558763e-01 4.34 -4.601201425e-01 -4.601201425e-01 4.36 -4.461367546e-01 -4.461367546e-01 4.38 -4.324032308e-01 -4.324032308e-01 4.40 -4.189172136e-01 -4.189172136e-01 4.42 -4.056765104e-01 -4.056765104e-01 4.44 -3.926791066e-01 -3.926791066e-01 4.46 -3.799231739e-01 -3.799231739e-01 4.48 -3.674070743e-01 -3.674070743e-01 4.50 -3.551293597e-01 -3.551293597e-01 4.52 -3.430887678e-01 -3.430887678e-01 4.54 -3.312842153e-01 -3.312842153e-01 4.56 -3.197145156e-01 -3.197145156e-01 4.58 -3.083792085e-01 -3.083792085e-01 4.60 -2.972776729e-01 -2.972776729e-01 4.62 -2.864091798e-01 -2.864091798e-01 4.64 -2.757714740e-01 -2.757714740e-01 4.66 -2.653666791e-01 -2.653666791e-01 4.68 -2.551945058e-01 -2.551945058e-01 4.70 -2.452547120e-01 -2.452547120e-01 4.72 -2.355470817e-01 -2.355470817e-01 4.74 -2.260714039e-01 -2.260714039e-01 4.76 -2.168274517e-01 -2.168274517e-01 4.78 -2.078149623e-01 -2.078149623e-01 4.80 -1.990336173e-01 -1.990336173e-01 4.82 -1.904830244e-01 -1.904830244e-01 4.84 -1.821626998e-01 -1.821626998e-01 4.86 -1.740720516e-01 -1.740720516e-01 4.88 -1.662723825e-01 -1.662723825e-01 4.90 -1.588277494e-01 -1.588277494e-01 4.92 -1.515850890e-01 -1.515850890e-01 4.94 -1.445459225e-01 -1.445459225e-01 4.96 -1.377113582e-01 -1.377113582e-01 4.98 -1.310821009e-01 -1.310821009e-01 5.00 -1.246584622e-01 -1.246584622e-01 5.02 -1.184403714e-01 -1.184403714e-01 5.04 -1.124273868e-01 -1.124273868e-01 5.06 -1.066187083e-01 -1.066187083e-01 5.08 -1.010131901e-01 -1.010131901e-01 5.10 -9.560935409e-02 -9.560935409e-02 5.12 -9.040540399e-02 -9.040540399e-02 5.14 -8.539923956e-02 -8.539923956e-02 5.16 -8.058847155e-02 -8.058847155e-02 5.18 -7.597050914e-02 -7.597050914e-02 5.20 -7.154251334e-02 -7.154251334e-02 5.22 -6.730111619e-02 -6.730111619e-02 5.24 -6.324293563e-02 -6.324293563e-02 5.26 -5.936437880e-02 -5.936437880e-02 5.28 -5.566165864e-02 -5.566165864e-02 5.30 -5.213081060e-02 -5.213081060e-02 5.32 -4.876770940e-02 -4.876770940e-02 5.34 -4.556808578e-02 -4.556808578e-02 5.36 -4.252754321e-02 -4.252754321e-02 5.38 -3.964157448e-02 -3.964157448e-02 5.40 -3.690557813e-02 -3.690557813e-02 5.42 -3.431487468e-02 -3.431487468e-02 5.44 -3.186472259e-02 -3.186472259e-02 5.46 -2.955033383e-02 -2.955033383e-02 5.48 -2.736688920e-02 -2.736688920e-02 5.50 -2.530955305e-02 -2.530955305e-02 5.52 -2.337348770e-02 -2.337348770e-02 5.54 -2.155386713e-02 -2.155386713e-02 5.56 -1.984589030e-02 -1.984589030e-02 5.58 -1.824479364e-02 -1.824479364e-02 5.60 -1.675653339e-02 -1.675653339e-02 5.62 -1.539733826e-02 -1.539733826e-02 5.64 -1.412500735e-02 -1.412500735e-02 5.66 -1.293572329e-02 -1.293572329e-02 5.68 -1.182569366e-02 -1.182569366e-02 5.70 -1.079116402e-02 -1.079116402e-02 5.72 -9.828429879e-03 -9.828429879e-03 5.74 -8.933847770e-03 -8.933847770e-03 5.76 -8.103845231e-03 -8.103845231e-03 5.78 -7.334929828e-03 -7.334929828e-03 5.80 -6.623697160e-03 -6.623697160e-03 5.82 -5.966837870e-03 -5.966837870e-03 5.84 -5.361143684e-03 -5.361143684e-03 5.86 -4.803512500e-03 -4.803512500e-03 5.88 -4.290952569e-03 -4.290952569e-03 5.90 -3.820585791e-03 -3.820585791e-03 5.92 -3.389650180e-03 -3.389650180e-03 5.94 -2.995501536e-03 -2.995501536e-03 5.96 -2.635614379e-03 -2.635614379e-03 5.98 -2.307582185e-03 -2.307582185e-03 6.00 -2.009116995e-03 -2.009116995e-03