mp-542749-2/K2Mo3Se18/harm

Equation of state

../../_images/fig_bm4692.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9344.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13100.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9344.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29106.png

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

Summary

../../_images/fig_times16280.png

(a) Computation time