Elastic properties of phlogopite 1M and 2M1 polytypes

The results were obtained from ab initio simulations at the DFT/B3LYP-D* level of theory, using the CRYSTAL17 code. The dataset is organized as follows: - the "CIF files" folder contains the structures obtained from the equation of state calculation carried out on the phlogopite polytypes; - the "Elastic Moduli" folder contains information about the fourth-rank elastic tensor (in Voigt's notation) of Phl-1M and Phl-2M1.

These files can be used as input for the QUANTAS software (github.com/gfulian/quantas) to analyse the elastic properties (e.g., bulk modulus, shear modulus, and more) and the seismic wave velocities;