mp-758974/FeB18H32C8S2/harm

Equation of state

../../_images/fig_bm1314.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3869.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3020.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22840.png

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

Summary

../../_images/fig_times5171.png

(a) Computation time