mp-24421-2/BaH2Cl2O7/harm

Equation of state

../../_images/fig_bm6147.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12411.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16682.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12411.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212110.png

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

Summary

../../_images/fig_times21084.png

(a) Computation time