mp-569543/CsLaZr6FeCl18/harm

Harmonic properties

../../_images/fig_bandos_pr7033.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10009.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7033.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26810.png

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

Summary

../../_images/fig_times12566.png

(a) Computation time