mp-15599-2/K2Ca2S3O12/harm

Equation of state

../../_images/fig_bm7166.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14302.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18703.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14302.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213930.png

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

Summary

../../_images/fig_times23883.png

(a) Computation time