mp-720718/CaMgB6H22O22/harm

Harmonic properties

../../_images/fig_bandos_pr4307.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6050.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4307.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24120.png

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

Summary

../../_images/fig_times7688.png

(a) Computation time