mp-23087/Mg3B7ClO13/harm

Harmonic properties

../../_images/fig_bandos_pr12869.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17263.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12869.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212565.png

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

Summary

../../_images/fig_times21802.png

(a) Computation time