mp-24510-2/BaH2I2O7/harm

Equation of state

../../_images/fig_bm6164.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12436.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16723.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12436.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212135.png

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

Summary

../../_images/fig_times21130.png

(a) Computation time