mp-17839/K3NaSe2O8/harm

Equation of state

../../_images/fig_bm7030.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14036.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18420.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14036.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213664.png

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

Summary

../../_images/fig_times23491.png

(a) Computation time