mp-677080/K6Ba3Ta12Si8O52/harm

Equation of state

../../_images/fig_bm2509.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5092.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7210.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5092.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24897.png

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

Summary

../../_images/fig_times9113.png

(a) Computation time