Dataset for "Defining the flexibility window in ordered aluminosilicate zeolites"

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.

本数据集旨在支持关于“有序铝硅酸盐沸石的柔性窗口定义”的稿件。数据集包含三个文件夹：PEARL_High-PressureDataOctober2012、PEARLDecember2011以及SimulationsFilesForAlBarPaper。1) PEARL_High-PressureDataOctober2012文件夹中包含：在乙醇-甲醇-水溶剂中BrSOD的PEARL仪器原始数据，在氟化物中NaOH-SOD、在乙醇-甲醇-水中NaOH-SOD以及钒罐中普通NaOH的GSAS数据。单元格参数已在EXCEL中进行分析，相关数据存储于标有alldata的文件中。校准文件包括：Lead.xls、PEARL_123.ipf。2) PEARLDecember2011文件夹中包含：针对GSAS数据所进行的全部精炼。3) SimulationsFilesForAlBarPaper文件夹中包含：运行GASP程序所需的文件；模拟结果及分析文件；高压数据文件；以及高压文件的分析。