mp-705041/Fe2P3C8N3Cl4O8/harm

Harmonic properties

../../_images/fig_bandos_pr4439.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6215.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4439.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24252.png

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

Summary

../../_images/fig_times7902.png

(a) Computation time