mp-1192701/TaH6C2SeCl5/harm

Harmonic properties

../../_images/fig_bandos_pr15806.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20196.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15805.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215401.png

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

Summary

../../_images/fig_times26042.png

(a) Computation time