mp-17771-2/NaMg4As3O12/harm

Equation of state

../../_images/fig_bm7017.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14013.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18399.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14013.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213641.png

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

Summary

../../_images/fig_times23454.png

(a) Computation time