mp-23617/Mg3B7ClO13/harm

Harmonic properties

../../_images/fig_bandos_pr12768.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17157.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12768.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212464.png

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

Summary

../../_images/fig_times21659.png

(a) Computation time