mp-541162-2/Ba2Mg3F10/harm

Equation of state

../../_images/fig_bm4736.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9483.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13266.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9483.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29244.png

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

Summary

../../_images/fig_times16493.png

(a) Computation time