mp-553891/Mg2BP3H6O14/harm

Harmonic properties

../../_images/fig_bandos_pr9205.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12906.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9205.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28967.png

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

Summary

../../_images/fig_times16053.png

(a) Computation time