mp-23087-2/Mg3B7ClO13/harm

Equation of state

../../_images/fig_bm6429.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12870.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17264.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12870.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212566.png

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

Summary

../../_images/fig_times21803.png

(a) Computation time