mp-18575-2/Nb2Zn3O8/harm

Equation of state

../../_images/fig_bm6773.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13554.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17915.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13554.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213182.png

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

Summary

../../_images/fig_times22796.png

(a) Computation time