mp-17103-2/Sr3Ta6Si4O26/harm

Equation of state

../../_images/fig_bm7108.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14190.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18584.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14190.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213818.png

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

Summary

../../_images/fig_times23718.png

(a) Computation time