mp-542553/Cu3As4H18C8Br3N2O4/harm

Harmonic properties

../../_images/fig_bandos_pr9325.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13071.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9325.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29087.png

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

Summary

../../_images/fig_times16246.png

(a) Computation time