mp-16855/K3Ta3Si2O13/harm

Equation of state

../../_images/fig_bm7069.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14109.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18503.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14109.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213737.png

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

Summary

../../_images/fig_times23603.png

(a) Computation time