mp-504894-2/MgH12SeO9/harm

Equation of state

../../_images/fig_bm4902.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9828.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13728.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9828.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29583.png

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

Summary

../../_images/fig_times17085.png

(a) Computation time