mp-696590/TiH8N2F6/harm

Equation of state

../../_images/fig_bm2427.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4900.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6843.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4900.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24709.png

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

Summary

../../_images/fig_times8704.png

(a) Computation time