mp-23326/Ca4Cl6O/harm

Harmonic properties

../../_images/fig_bandos_pr12994.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17378.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12994.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212675.png

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

Summary

../../_images/fig_times21973.png

(a) Computation time