Experimental and theoretical crystal-chemistry dataset of bulk orpiment As2S3

The data were obtained from experimental characterisation of a natural sample of very high purity, and corroborated by ab initio Density Functional Theory (DFT) simulations. The dataset is organised as follows: 1) the Experimental folder contains the results from: a.

Environmental Scanning Electron Microscopy ('ESEM' folder) imaging of the exfoliated sample, with several pictures of the sample; b. Confocal Raman microspectrometry ('Raman' folder), whose data comprises images of the samples and the associated spectra in text format (each spectrum has a second file that describes the conditions of its acquisition); c. X-ray diffraction ('XRD' folder), which contains the diffractogram collected for the powdered sample; 2) the Theoretical folder contains: a. the CIF files (Crystallographic Interchange Format) of the orpiment model optimized within the HSE06-D3 and B3LYP-D3 approaches; b. the Raman and infrared spectra calculated at the B3LYP-D3 level of theory; c. the electronic band structure of the mineral obtained with the HSE06-D3 method, with a Python3 script that was used to create the image reported in the folder; d. the elastic moduli in Voigt's notation and the mineral density in kg/m^3 of orpiment calculated using the B3LYP-D3 approach.