mp-6299-2/K2Mg2S3O12/harm

Equation of state

../../_images/fig_bm3364.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6366.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9216.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6366.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26156.png

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

Summary

../../_images/fig_times11492.png

(a) Computation time