mp-555314-2/Sr7ZrSi6O21/harm

Equation of state

../../_images/fig_bm4493.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8899.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12550.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8899.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28660.png

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

Summary

../../_images/fig_times15606.png

(a) Computation time