1. Optimised Structures
-----------------------

Optimised structures of faujasite (FAU) and zeolite EMC-2 (EMT) are provided in the Vienna Ab initio Simulation Package (VASP) POSCAR format (".vasp" file extension).[1]
As explained in the manuscript, a total of four optimised structures were generated as follows: (1) using the PBEsol exchange-correlation functional, (2) using PBEsol with the DFT-D3 dispersion correction (PBEsol+D3), and (3/4) using PBEsol and PBEsol+D3 with a continuum solvent of water (H2O) included using the VASPsol model.
These files can be read in a text editor and visualised using a number of software packages, for example the free VESTA program.[2]

2. Mechanical Properties
------------------------

Calculated energy/volume curves (equations of state) for FAU and EMT and the full elastic-constant matrix of FAU are provided as plain-text comma-separated values (CSV) files.
The content of these files can be viewed in a text editor or opened in a spreadsheet package such as Microsoft Excel or Origin.

3. Phonon calculations
----------------------

Data from the lattice-dynamics calculations performed on the optimised FAU and EMT structures with PBEsol+D3 are provided in three subfolders named "PBEsol+D3-FAU-Prim-Phonon", "PBEsol+D3-FAU-Conv-Phonon", and "PBEsol+D3-EMT-Phonon".
The force-constant calculations and post processing to obtain the phonon frequencies/eigenvectors, density-of-states curves and temperature-dependent Helmholtz free energy were performed using the Phonopy package,[3] and infrared (IR) spectra were simulated using the Phonopy-Spectroscopy code.[4]
Calculations on FAU were performed using force constants calculated in the primitive ("Prim") and conventional ("Conv") cells, which were found to produce very similar results.
For information about the format and content of the various files in the calculation folders, users are referred to the online documentation for the codes.

4. Sample Input Files
---------------------

The "Sample-Input-Files" subfolder contains example VASP input files (INCAR and KPOINTS) for the various types of calculation performed in this study, viz. variable-cell geometry optimisations ("Opt"), constant-volume optimisations for generating the equation of state curves ("EoS"), calculation of the elastic-constant matrices using finite differences ("ElasticConstants"), single-point force calculations for Phonopy ("Phonopy") and calculation of the Born effective charges using density-functional perturbation theory ("BornCharges").
The format and content of these files is fully described in the VASP Wiki.[1]

We note that the projector augmented-wave (PAW) pseudopotentials (POTCAR files) required to perform VASP calculations are distributed under license with the source code and cannot be made available as part of this archive.
Users wishing to reproduce our results will therefore need to rebuild the POTCAR files using the Si and O potentials from the "potpaw_PBE.54" database distributed with VASP 5.4.4.

5. References
-------------

1. https://cms.mpi.univie.ac.at/wiki/index.php/The_VASP_Manual (accessed 23/01/2019)
2. http://jp-minerals.org/vesta/en/ (accessed 23/01/2019)
3. https://atztogo.github.io/phonopy/ (accessed 23/01/2019)
4. https://github.com/JMSkelton/Phonopy-Spectroscopy (accessed 23/01/2019)
