mp-779498-2/Ba3Cl2O2/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-779498-2.tar.gz

Equation of state

../../_images/fig_bm976.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2203.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2321.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo2203.png — (c) Thermodynamic properties

Thermal conductivity

Force constants

../../_images/fig_fc22024.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times3430.png — (a) Computation time