mp-16990/Ba10P6SO24/harm

Harmonic properties

../../_images/fig_bandos_pr14146.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18539.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14146.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213774.png

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

Summary

../../_images/fig_times23657.png

(a) Computation time