mp-616561-2/FeC5O5/harm

Equation of state

../../_images/fig_bm3172.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6033.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8880.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6033.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25824.png

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

Summary

../../_images/fig_times11049.png

(a) Computation time