Specifications Table

Subject	Material Science
Specific subject area	Thermodynamics and thermoelastic of georesouces raw minerals
Type of data	Table Graph Figure
How data were acquired	Quantum mechanical simulations at the DFT/B3LYP level of theory, using the quasi-harmonic approximation (CRYSTAL17 code)
Data format	Raw Analyzed
Parameters for data collection	The temperature and pressure range used in the quasi-harmonic approximation for the calculation of the thermodynamic and thermoelastic data were 0–800 K (step of 1 K) and 0–25 GPa (step of 1 GPa) for zinc sulphides and were 0–600 K (step of 1 K) and 0–3 GPa (step of 1 GPa) for type-A carbonated apatite
Description of data collection	The data were obtained from quantum mechanical simulations conducted using Density Functional Theory, B3LYP functional and Gaussian-type orbitals basis sets. A correction for the dispersive forces based on the DFT-D2 method was also employed (B3LYP-D* scheme) for type-A carbonated apatite. The quasi-harmonic approximation, based on the volume dependence of mineral phonon properties at different temperatures and hydrostatic compression states, was employed to calculate the thermodynamic and thermoelastic dataset. Starting geometries used as input for the quantum mechanical simulations were taken from experimental structural results.
Data source location	The quantum mechanical simulations were conducted at the University of Bologna, Bologna, Italy.
Data accessibility	With the article
Related research articles	Ulian, G. & Valdrè, G. (2019) Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: an ab initio investigation on the zinc-blende – rock-salt phase transition. Acta Crystallographica Section B, 75, 1042–1059, doi:https://doi.org/10.1107/S2052520619012630. Ulian, G., and Valdrè, G. (2019) First principle investigation of the thermomechanical properties of type A carbonated apatite. International Journal of Quantum Chemistry, 120, e26069, https://doi.org/10.1002/qua.26069.