Research Data Supporting manuscript Z. Deng, et al. "Understanding Structural and Electronic Properties of Bismuth Trihalides and Related Compounds", Inorg. Chem. 59, 6, 3377-3386 (2020), DOI: 10.1021/acs.inorgchem.9b03214

Zeyu Deng ([email protected])

Relax.7z DFT relaxed crystal structures
High_pressure_relax.zip DFT relaxed crystal structures upon pressure
Inputs.tar.gz VASP input files used in this paper