This is the AiIDA archive from the project Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3.
The AiiDA framework was used to manage the majority of calculations in this research project.
This archive includes the inputs and outputs for bulk relaxations with different DFT functionals (PBEsol, PBE-TS, HSE06, optB86b-vdW...), phonon calculations, electronic structure calculations (HSE06+SOC), optical absorption calculations, born effective charge and dielectric response calculations, spontaneous polarisation calculations and other miscellaneous calculations for this material, from which the results for the RSC Materials Horizons paper were obtained.

To import and explore the archive, the aiida-vasp plugin should be installed (version >2). 
In addition, aiida-core v1.6.3 was used for this project and to save this archive.