GUT-2 Data Collection for Diffraction Data, Rietveld Refinements, Thermal Expansion, Avrami Fit and Simulation of Elastic Constants

Single-Crystal_XRD.zip:This archive includes CIF files for both the hydrated and activated GUT-2 crystal structures as well as their corresponding checkCIF files.

Avrami_Fit.zip:Within this archive, one can find the datasets for the Avrami fit at both room temperature (RT) and at a constant temperature of 50°C. The first column gives the time in hours and the second column gives the percentage of the hydrated GUT-2 form (for the cooling process) or the activated GUT-2 form (during heating).Please use the following script for plotting the data: plot_avrami.py

Thermal_Expansion.zip:This folder offers data for plotting and calculating the anisotropic thermal expansion coefficients of hydrated and activated GUT-2. Data are provided for two cooling cycles (C1.txt, C2.txt) and two heating cycles (H1.txt, H2.txt). Each file is formatted in the following way:Column 1: Temperature in °CColumn 2: Cell length a in ÅColumn 3: Cell length b in ÅColumn 4: Cell length c in ÅColumn 5: Diagonal length d in ÅColumn 6: Cell volume V in Å^3Please use the following script for plotting the data: plot_thermal_expansion_all_relative.py

PXRD_Pattern.zip:Contains all the experimental temperature-dependent PXRD patterns and the simulated theoretical XRD pattern obtained from the single-crystal XRD data. Data columns include 2θ angles in the first column and the corresponding intensity values in the second column.Please use the following script for plotting the data: plot_powder_spectrum.py

Rietveld_Refinements.zip:Inside you will find HPF files (compatible with the program X'Pert Highscore Plus) that contain the Rietveld refinement results for all temperature-dependent PXRD patterns. The folder also includes CIF files of the refined crystal structures at various temperatures and additional text files that follow this format:Column 1: 2θ angleColumn 2: Measured PXRD intensityColumn 3: Intensity for the difference plotPlease use the following script for plotting the data: plot_rietveld_refinement.py

Python_Plotting_Scripts.zip:This directory contains various Python scripts that were used to generate plots for the associated publication. Detailed instructions on how to run these scripts can be found in the “Commands_for_Using_Python_Scripts.txt” file located in the folder. Note that the scripts require the style sheet “ez-grp_style_large.mplstyle” for plotting (as well as the relevant data files); if the style sheet file is not available, please comment out the relevant line in the script.

Simulations_of_Elastic_Constants.zip:This folder contains all input and output files regarding the simulations of the elastic constants with CRYSTAL23.