mp-12881-2/Ba3NbGa3Si2O14/harm

Equation of state

../../_images/fig_bm7671.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15714.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20077.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15713.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215309.png

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

Summary

../../_images/fig_times25895.png

(a) Computation time