mp-699390-2/Pr4Si4N7ClO3/harm

Harmonic properties

../../_images/fig_bandos_pr4761.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6621.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4761.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24572.png

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

Summary

../../_images/fig_times8437.png

(a) Computation time