Discussion Overview
The discussion revolves around the challenge of constructing primitive cell information from chemical unit cell data, particularly in the context of using ab initio computational packages. Participants explore tools and methods for generating primitive cell parameters and symmetry equivalent positions based on provided crystallographic information.
Discussion Character
- Technical explanation
- Exploratory
Main Points Raised
- One participant inquires about the process of constructing primitive cell information from chemical unit cell data, noting that ab initio packages require this specific format.
- Another participant suggests using the Materials Project and the NIST Inorganic Crystal Structure Database as potential resources for obtaining relevant information.
- A later reply clarifies that generating all symmetry equivalent positions from a single Wyckoff position is a key aspect of the inquiry, referencing the International Tables for Crystallography and the Bilbao Crystallographic Server as sources for this information.
- There is a caution mentioned regarding the existence of two possible choices for the origin in some cases, which may affect the construction of the primitive cell.
Areas of Agreement / Disagreement
Participants do not reach a consensus on a single method or approach, and multiple perspectives and resources are presented without resolving the overall inquiry.
Contextual Notes
Limitations include the dependence on specific definitions of primitive and unit cells, as well as the potential ambiguity introduced by different choices of origin in crystallographic data.