mp-43030-2/Na2Li2Al3Si3ClO12/harm

Equation of state

../../_images/fig_bm5122.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10221.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14157.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10221.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29972.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times17677.png

(a) Computation time