mp-13613-2/K2Mg2Be3F12/harm

Equation of state

../../_images/fig_bm7470.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14910.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19274.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14910.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214527.png

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

Summary

../../_images/fig_times24724.png

(a) Computation time