Choose an output format¶
Page contract
- Starting point: You have an oriented magnetic structure but have not chosen a file representation.
- Destination: You know which format preserves the object needed by the next tool.
- Next: Write and check it with Export result files.
- Skip: If the workflow remains entirely in Python.
| Choose | When you need to preserve | SpinForge interface |
|---|---|---|
spinCIF (.scif) |
The spin space group, including independent spatial and spin operations | SpinCifWriter and SpinCifReader |
MCIF (.mcif) |
The magnetic space group of one oriented magnetic structure in BNS/MAGNDATA convention | MCifWriter |
The distinction is about symmetry, not only filename syntax. A spinCIF records
the spin-space description carried by a SpinForge result. An MCIF
records the magnetic space group that MCifWriter identifies from the
oriented structure and its Cartesian magmom site property.
Choose spinCIF when another calculation or archive needs the spin-space-group description. Choose MCIF when the consumer understands conventional magnetic crystallographic symmetry but not spin-space symmetry. You can write both when you need both representations.
Format limits¶
- The spinCIF dictionary is preliminary. SpinForge stamps the supported draft
revision,
SPINCIF_REVISION, into each file. The reader supports files written by SpinForge and the FINDSPINGROUP reference files; it is not a general-purpose spinCIF parser. - MCIF output supports partial occupancy of a single species at a site. It does not support mixed solid-solution sites because those sites cannot pass through the symmetry identification used by the writer.
To write and check either format, continue to Export result files. For the scientific relation between spin and magnetic symmetry, see the SpinForge article.