Elastic properties of phlogopite 1M and 2M1 polytypes
Description
The present data reports the results of the analysis of the elastic properties of phlogopite KMg3Si3AlO10(OH)2 (Phl), considering the 1M and 2M1 polytypes of the mineral. 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 (https://github.com/gfulian/quantas) to analyse the elastic properties (e.g., bulk modulus, shear modulus, and more) and the seismic wave velocities;