Discussion Overview
The discussion revolves around the tools and methods available for transforming the orientation of a primitive cell in crystallography. Participants explore various software options and seek assistance with practical applications and functionalities.
Discussion Character
- Technical explanation
- Debate/contested
- Experimental/applied
Main Points Raised
- One participant inquires about tools for user-supplied 3D rotations of primitive cells to achieve a desired orientation.
- Another participant suggests that linear algebra is the fundamental method for such transformations.
- A different participant expresses the need for ready-made tools that simplify the process, indicating that manual manipulation of matrices can be error-prone.
- VESTA is proposed as a potential tool for changing the orientation of primitive cells.
- A participant shares their experience with VESTA, noting that attempts to change the orientation did not result in changes to atomic positions, and seeks clarification on possible mistakes made during the process.
- There is a mention of the Bilbao crystallography software and a specific inquiry about the use of the Structure Utility CELLTRAN.
Areas of Agreement / Disagreement
Participants do not reach a consensus on the effectiveness of VESTA for this task, as experiences vary. There are multiple competing views regarding the best tools and methods for transforming primitive cell orientations.
Contextual Notes
Limitations include potential misunderstandings of software functionalities, lack of detailed instructions on using specific tools, and the dependence on user expertise in linear algebra for manual transformations.