mp-695314/Ca5Si2HO9F/harm

Harmonic properties

../../_images/fig_bandos_pr4838.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6712.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4838.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24647.png

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

Summary

../../_images/fig_times8562.png

(a) Computation time