mp-17714-2/Ho4B6O15/harm

Equation of state

../../_images/fig_bm7003.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13992.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18373.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13992.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213620.png

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

Summary

../../_images/fig_times23423.png

(a) Computation time