mp-556737-2/Pr6Ti2S7O6/harm

Equation of state

../../_images/fig_bm4353.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8600.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12094.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8600.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28361.png

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

Summary

../../_images/fig_times15089.png

(a) Computation time