mp-728891-2/MoH6NO3F2/harm

Harmonic properties

../../_images/fig_bandos_pr4230.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5844.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4230.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24043.png

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

Summary

../../_images/fig_times7475.png

(a) Computation time