Elastic properties of dolomite

Description

This dataset contains the supplementary computational data for the article "First-principles study of the elasticity and compressibility of dolomite". it includes CRYSTAL23 output files (.out) from ab initio simulations of dolomite, providing detailed results on elastic properties and equation of state parameters. All the calculations were performed at static conditions with the following Hamiltonians: LDA, PBE, PBEsol, r2SCAN, M06L, B3LYP, PBE0, PBEsol0, WC1LYP, M06, HSE06, HSEsol, PBE-D3, PBE0-D3, B3LYP-D3, M06L-D3, M06-D3, HSE06-D3 and HSEsol-D3. Files are organized according to the chosen functionals, with each subfolder containing the output file and extracted properties. These data support all computational results discussed in the main manuscript entitled "First-principles study of the elasticity and compressibility of dolomite".

Institutions

• Universita degli Studi di Bologna Dipartimento di Scienze Biologiche Geologiche ed Ambientali

  Emilia-Romagna, Bologna

Categories

Licence