Dr. Conrad Gillard
Crystallographic parameter extraction program (GSAS-II .LST file interpreter)
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This program is designed to automate the following tasks:
1. Extracting parameters and their uncertainties from the List files generated by GSAS-II.
2. Converting these to bracket notation.
3. Storing these in a table, suitable for use in a manuscript or other document.
Two versions of this program are available for download, in the following formats:
- VBA Macro (requires Excel, and compatible with Windows only)
- Python project (requires basic understanding of Python, compatible with both Windows and Mac)
Instructions to use this program are found:
- In written form in the spreadsheet itself
- In the form of a demonstration video at the following URL:Â https://youtu.be/kVK3NbAWdN0
The following additional files are included with this download:
- A data file that can be used to test the program, and confirm that you are using the program correctly
This program was used to develop tables that appear in the following publications:
- Electrochemical phase evolution of tetradymite-type Bi2Te3 in lithium, sodium and potassium ion half cells.
https://doi.org/10.1016/j.jallcom.2020.155621 - The structural evolution of tetradymite-type Sb2Te3 in alkali ion batteries
https://doi.org/10.1016/j.jssc.2021.122241 - The phase evolution of tetradymite-type bismuth selenide in alkali ion batteries
https://doi.org/10.1016/j.jssc.2021.122241 - On the Electrochemical Phase Evolution of Anti-PbO-Type CoSe in Alkali Ion Batteries
https://doi.org/10.1021/acs.inorgchem.1c00226
Acknowledgement for thumbnail picture
The thumbnail image was adapted from a table in the following paper:
Gillard, C., Jana, P. P., Avdeev, M., & Sharma, N. (2021). The structural evolution of tetradymite-type Sb2Te3 in alkali ion batteries. Journal of Alloys and Compounds, 871, 159378. Copyright Elsevier 2021