mp-553897-2/Ba2Si3O8/harm

Equation of state

../../_images/fig_bm4624.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9207.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12909.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9207.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28969.png

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

Summary

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(a) Computation time