mp-556024-2/Na2TiF6/harm

Equation of state

../../_images/fig_bm4410.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8744.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12294.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8744.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28505.png

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

Summary

../../_images/fig_times15319.png

(a) Computation time