mp-39140/Na4Al3Si3HO13/harm

Harmonic properties

../../_images/fig_bandos_pr10272.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14208.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10272.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210022.png

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

Summary

../../_images/fig_times17753.png

(a) Computation time