399 53 6772 3 17469 document 6772 PEARL_High-PressureData_October2012.7z application/x-7z-compressed ba6b8336ce01e1b60b7a4f2a8b916da3 MD5 66261102 2017-08-14 12:07:03 https://researchdata.bath.ac.uk/399/2/PEARL_High-PressureData_October2012.7z 399 2 2 application/x-7z-compressed other High-pressure data, refinements, data analysis en public cc_by

PEARL_High-PressureData_October2012.7z

data 6931 2 18046 document 6931 SimulationFilesForAlBarPaper.7z application/x-7z-compressed 579a6a85d7932dd095e56e94e07093f0 MD5 399832 2017-09-19 11:13:59 https://researchdata.bath.ac.uk/399/4/SimulationFilesForAlBarPaper.7z 399 4 4 application/x-7z-compressed other en public cc_by

SimulationFilesForAlBarPaper.7z

data 6932 2 18048 document 6932 PEARLDecember2011.7z application/x-7z-compressed 53762b1c29d165cda264a55bce4d15e5 MD5 112532434 2017-09-19 11:14:08 https://researchdata.bath.ac.uk/399/5/PEARLDecember2011.7z 399 5 5 application/x-7z-compressed other en public cc_by

PEARLDecember2011.7z

data 6949 3 18164 document 6949 PEARL_High-PressureData_October2012_ReadMe.txt text/plain d450baaea978ab5a3e4e46a33cd4efac MD5 632 2017-09-22 12:24:27 https://researchdata.bath.ac.uk/399/6/PEARL_High-PressureData_October2012_ReadMe.txt 399 6 6 text/plain other en public

PEARL_High-PressureData_October2012_ReadMe.txt

documentation 6950 1 18166 document 6950 SimulationFilesForAlBarPaper_README.txt text/plain 053f9fd03fd2f944bf4d65454525d1e8 MD5 994 2017-09-22 12:24:32 https://researchdata.bath.ac.uk/399/7/SimulationFilesForAlBarPaper_README.txt 399 7 7 text/plain other en public

SimulationFilesForAlBarPaper_README.txt

documentation 6951 1 18169 document 6951 indexcodes.txt text/plain b9666c9352b4463474ab0251735f5e96 MD5 262 2017-09-22 12:34:28 https://researchdata.bath.ac.uk/399/8/indexcodes.txt 399 8 8 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/6949 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/6949 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/6949 6952 1 18170 document 6952 indexcodes.txt text/plain 9079f9190eb1f41b877232ae6d2ff5bd MD5 475 2017-09-22 12:34:28 https://researchdata.bath.ac.uk/399/9/indexcodes.txt 399 9 9 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/6950 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/6950 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/6950 archive 4134 disk0/00/00/03/99 2017-09-22 13:17:06 2024-07-18 12:31:40 2017-09-28 11:13:27 data_collection show Sartbaeva Asel as2413@bath.ac.uk 0000-0003-1017-0161 University of Bath TRUE Wells Stephen s.a.wells@bath.ac.uk 0000-0002-3920-3644 University of Bath FALSE CG0020 GE0030 GE0040 dept_chem_eng dept_chem zeolite, geometric simulation, GASP, flexibility window This is a dataset for manuscript "Defining the flexibility window in ordered aluminosilicate zeolites". In this dataset there are three folders: PEARL_High-PressureDataOctober2012; PEARLDecember2011 and SimulationsFilesForAlBarPaper 1) PEARL_High-PressureDataOctober2012 contains: PEARL instrument raw data for BrSOD in ethanol-methanol-water solvent, NaOH-SOD in fluorinate, NaOH-SOD in ethanol-methanol-water and plain NaOH in vanadium can. GSAS data for for BrSOD in ethanol-methanol-water solvent, NaOH-SOD in fluorinate, NaOH-SOD in ethanol-methanol-water and plain NaOH in vanadium can. Cell parameters were analysed in EXCEL and are in files labeled alldata. Calibration files include: Lead.xls, PEARL_123.ipf. 2) PEARLDecember2011 contains: All refinements done for the data in GSAS 3)SimulationsFilesForAlBarPaper contains: files for running GASP program; result files for the simulations and analysis; high-pressure data files; analysis of high-pressure files. 2017 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 UF090287 Royal Society University Research Fellowship (Asel Sartbaeva) Horizon 2020 Framework Programme https://doi.org/10.13039/100010661 648283 GROWMOF – Modelling of MOF Self-Assembly, Crystal Growth and Thin Film Formation High-pressure data, refinements, analysis Geometric simulation Data were collected as .raw files. Data were refined using GSAS free software. Refined data were analysed using Excel. GSAS, Excel en 1 10.15125/BATH-00399 https://doi.org/10.1098/rsos.170757 pub open No restrictions