XTL-Converter is a simple Python script that converts a VESTA crystal file into the format used by the µSTEM multislice simulation program developed by Leslie Allen et al. at the University of Melbourne.
For more information about µSTEM, please visit: µSTEM
To download the VESTA crystal viewer, please visit: VESTA
Requirements: Python Environment (3.5+) and input VESTA fractional coordinates (*.xtl) file
First build your crystal in VESTA and apply any coordinate transformation needed to align the principal axes to the zone-axis of interest. Then export the fractional coordinates to a *.xtl file and copy it to the folder containing this script.
To run on OSX, execute the command python xtl_converter.py input.xtl from the terminal.
To run on Windows, make sure the extension *.py is associated with Python, then execute the command xtl_converter.py input.xtl from the command line.
- The program says it can't find a symbol and is crashing.
XTL-Converter uses a lookup table of Debye-Waller factors (DWFs). While I've incldued these for many different elements, some are missing and not all space groups are included. You can add your own values by modifying the table in the first half of the program. The format is: "Element Symbol", "Atomic Number", "Fractional Occupancy", "DWF / (8 * Pi^2)"
If you find this script useful, please cite the following reference:
v1.2.1 – 10/13/17 – Fixed typo in O Debye-Waller Factor.
v1.2 – 10/11/16 – Rewrote code to run under Python 3.5.10. The old version will no longer be supported.
v1.1.1 – 11/02/15 – Significantly expanded the element lookup table.
v1.0.1 – 10/07/15 – Added citation support.
v1.0 – 10/13/15 – Initial release.
Thanks to Nathan Lugg (University of Tokyo) for helpful discussions.
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