mp-14977-2/Na3YSi6O15/harm

Equation of state

../../_images/fig_bm7287.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14565.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18924.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14565.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214184.png

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

Summary

../../_images/fig_times24233.png

(a) Computation time