This repository contains the relevant data corresponding to the article "Pressure-induced symmetry changes in body-centred cubic zeolites".
This readme file contains an explanation of the contents of the directories within this folder, and describes the information within the contained files.



1) Directory "Zeolite Na-X"
Contains all the data relevant to the zeolite Na-X samples. The contents are as follows:

- file "FAU_Data.opj"
an origin project file, containing all the relevant unit cell parameters of the empty and filled zeolite Na-X samples, in addition to the graphs used to make the figures in the article

- file "FAUe.cif"
the input .cif file used to simulate the flexibility window of the empty FAU framework of zeolite Na-X in the GASP software.

- file "FAUf.cif"
the input .cif file used to simulate the flexibility window of the filled FAU framework of zeolite Na-X in the GASP software.

- file "FAUe_PASCal_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the empty zeolite Na-X. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "FAUf_PASCal_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the filled zeolite Na-X. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "FAUempty_unitcell_parameters.xlsx"
an excel spreadsheet containing the pressure points and unit cell parameters determined for the empty zeolite Na-X sample. Included are the filenames for each pressure point. In addition, the file contains the GASP simulated flexibility window of the empty FAU framework.

- file "FAUfilled_unitcell_parameters.xlsx"
an excel spreadsheet containing the pressure points and unit cell parameters determined for the filled zeolite Na-X sample. Included are the filenames for each pressure point. In addition, the file contains the GASP simulated flexibility window of the filled FAU framework.

1.1) Directory "Empty_data"
Contains the X-ray diffraction data for the empty zeolite Na-X sample. These are .xy files.

1.2) Directory "Filled_data"
Contains the X-ray diffraction data for the filled zeolite Na-X sample. These are .xy files.





2) Directory "Zeolite RHO"
Contains all the data relevant to the zeolite RHO samples. The contents are as follows:

- file "RHO_Data.opj"
an origin project file, containing all the relevant unit cell parameters of the empty and filled zeolite RHO samples, in addition to the graphs used to make the figures in the article

- file "RHOe_Im-3m.cif"
the input .cif file used to simulate the flexibility window of the empty RHO framework of zeolite RHO in the Im-3m C-form, using the GASP software.

- file "RHOe_I-43m.cif"
the input .cif file used to simulate the flexibility window of the empty RHO framework of zeolite RHO in the I-43m A-form, using the GASP software.

- file "RHOf_Im-3m.cif"
the input .cif file used to simulate the flexibility window of the filled RHO framework of zeolite RHO in the Im-3m C-form, using the GASP software.

- file "RHOf_I-43m.cif"
the input .cif file used to simulate the flexibility window of the filled RHO framework of zeolite RHO in the I-43m A-form, using the GASP software.

- file "RHOe_PASCal_Im-3m_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the empty zeolite RHO in the Im-3m C-form. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "RHOe_PASCal_I-43m_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the empty zeolite RHO in the I-43m A-form. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "RHOf_PASCal_Im-3m_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the filled zeolite RHO in the Im-3m C-form. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "RHOf_PASCal_I-43m_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the filled zeolite RHO in the I-43m A-form. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "RHOempty_unitcell_parameters.xlsx"
an excel spreadsheet containing the pressure points and unit cell parameters determined for the empty zeolite RHO sample. Included are the filenames for each pressure point. In addition, the file contains the GASP simulated flexibility window of the empty RHO framework in both the Im-3m C-form and I-43m A-form.

- file "RHOfilled_unitcell_parameters.xlsx"
an excel spreadsheet containing the pressure points and unit cell parameters determined for the filled zeolite RHO sample. Included are the filenames for each pressure point. In addition, the file contains the GASP simulated flexibility window of the filled RHO framework in both the Im-3m C-form and I-43m A-form.

2.1) Directory "Empty_data"
Contains the X-ray diffraction data for the empty zeolite RHO sample. These are .xy files.

2.2) Directory "Filled_data"
Contains the X-ray diffraction data for the filled zeolite RHO sample. These are .xy files.





3) Directory "Zeolite ZK-5"
Contains all the data relevant to the zeolite ZK-5 samples. The contents are as follows:

- file "KFI_Data.opj"
an origin project file, containing all the relevant unit cell parameters of the empty and filled zeolite ZK-5 samples, in addition to the graphs used to make the figures in the article

- file "KFIe.cif"
the input .cif file used to simulate the cubic and tetragonal flexibility windows of the empty KFI framework of zeolite ZK-5 using the GASP software.

- file "KFIf.cif"
the input .cif file used to simulate the cubic and tetragonal flexibility windows of the filled KFI framework of zeolite ZK-5 using the GASP software.

- file "KFIeP0.cif"
the GASP simulated empty KFI framework structure at P0 (0.0 GPa). Used to produce figure 6 in the article.

- file "KFIeP27.cif"
the GASP simulated empty KFI framework structure at P27 (3.0 GPa). Used to produce figure 6 in the article.

- file "KFIe_PASCal_cubic_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the empty zeolite ZK-5 in the cubic phase. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "KFIe_PASCal_tetra_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the empty zeolite ZK-5 in the tetragonal phase. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "KFIf_PASCal_cubic_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the filled zeolite ZK-5 in the cubic phase. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

- file "KFIf_PASCal_tetra_below2.2.pdf"
a pdf output file produced from the PASCal webtool by Cliffe and Goodwin (Ref [46] in the article) for the filled zeolite ZK-5 in the tetragonal phase. This contains the bulk modulus and pressure derivative used in the article. The bottom of the file includes the input data used.

3.1) Directory "Empty_data"
Contains the X-ray diffraction data for the empty zeolite RHO sample. These are .xy files.

3.2) Directory "Filled_data"
Contains the X-ray diffraction data for the filled zeolite RHO sample. These are .xy files.