mp-551826-2/NbTlBr4O/harm

Equation of state

../../_images/fig_bm4605.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9144.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12859.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9144.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28906.png

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

Summary

../../_images/fig_times15975.png

(a) Computation time