Comments (2)
I think in this case the mineral name is too general too -- part of this could be fixed by adding a hyperlink to e.g. the specific prototype.
I'll note that when I parsed the AFLOW prototype library, I parsed them based on the CIF files they provided, and that's where the mineral tag "Magnesium" comes from -- however if you go on their website, their title for this prototype is actually "Hexagonal Close Packed (A3)" which is probably better. I think some manual curation of prototype names would be useful, and the Strukturbericht names might be a good idea in some cases, since I imagine most crystallographers have some familiarity with a lot of the common ones.
As for why this is coming up as orthorhombic, is the mineral matching using different symmetry tolerances to the crystal system detection? This could be very confusing.
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Note: the thing about Mg --> HCP is discussed more in #14
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Related Issues (20)
- Is the full robocrystallographer dataset available? HOT 9
- MP-IDs for 114,300 structures used for robocrystallographer
- pymatgen error - maybe v2022 compatibility issue? HOT 5
- New release for latest pymatgen HOT 2
- Description of frac_sites_<NUM>_coordinate in Featurizer module
- Why is there frac_sites_octahedral, but no frac_sites_face_octahedral? etc. HOT 1
- Confusing reporting of fractional oxidation states
- Material reporting as "distorted" when it seems ideal HOT 1
- "Molecules" should be "atoms" or "ions" if len(molecule)==1 HOT 4
- x_diff_weight should be off for prototype matching HOT 1
- Robocrystallographer doesn't support disordered structures
- coordination environments HOT 1
- Faceface, edgeedge, cornercorner in description for complex materials
- Bond angle in octahedral
- when using "--symprec 0.0001" , SPGLIB error: TypeError: must be real number, not str HOT 1
- 'describer' throwing errors with --no-makup, --no-mineral and --no-components HOT 1
- Dependabot couldn't authenticate with https://pypi.python.org/simple/
- Issue with self.get_component_makeup_summary() for few materials HOT 4
- robocrys not working with Pymatgen version 2020.10.9 onwards HOT 1
- deprecated collection.Iterable
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