mp-676448/CsTiZnOF5/harm

Equation of state

../../_images/fig_bm2591.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5304.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7591.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5304.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25109.png

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

Summary

../../_images/fig_times9560.png

(a) Computation time