mp-728290/VH12N3O5F2/harm

Equation of state

../../_images/fig_bm2125.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4219.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5826.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4219.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24032.png

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

Summary

../../_images/fig_times7457.png

(a) Computation time