mp-559613-2/K6Se2O9/harm

Equation of state

../../_images/fig_bm3973.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7640.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10728.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7640.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27403.png

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

Summary

../../_images/fig_times13501.png

(a) Computation time