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General Information//////////////////////////////////////////////////////////////////////////////////
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Title of Dataset:

	Wigner-Seitz Cell Generation and Calculations in Matlab

Author Information:
	
	Lindsay, Aaron P. (linds573@umn.edu)
	Mueller, Andreas J. (muel0467@umn.edu)
	Mahanthappa, Mahesh K.
	Lodge, Timothy P.
	Bates, Frank S. (bates001@umn.edu)

	University of Minnesota, Minneapolis, Minnesota 55455, United States

Funding Information:
	
	NSF DMR-1801993 and GRFP-00039202

License:
	
	GNU General Public License

Recommended citation for the data:

	Lindsay, Aaron P; Mueller, Andreas J; Mahanthappa, Mahesh K; Lodge, Timothy P; Bates, Frank S. (2021). Wigner-Seitz Cell generation and calculations in MATLAB. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/5bdw-8r09.

Referenced by

	Lindsay, A. P. Structure and Dynamics of Compositionally Asymmetric Block Polymers and their Blends. Ph.D. Thesis, University of Minnesota, Minneapolis, MN, 2021.


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Overview ////////////////////////////////////////////////////////////////////////////////////////////
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This series of codes was developed to generate publication-quality Wigner-Seitz cells for a variety of structures. The main algorithm (VoronoiTesselation.m) is generalized, allowing specification of lattice positions and parameters or the upload of these values from a .xtl file exported from Vesta. Added is the ability to determine various cell parameters, including the coordination number, area/volume, and the second-moment volume, which is proportional to the stretching moment for polymer chains stretched from the cell center to the cell edges. A simple algorithm for simulation of 2D diffraction patterns is also included (diffraction.m). Instructions are included in each of the codes.