mp-752439-2/BaSr2I6/harm

Equation of state

../../_images/fig_bm1899.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3894.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5162.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3894.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23707.png

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

Summary

../../_images/fig_times6737.png

(a) Computation time