Comments (3)
When Robocrystallographer determines the wrong dimensionality it will be due to the bonding identified by CrystalNN. In this case it seem like CrystalNN is finding bonds from the Li to the surrounding O.
From the python API you can choose a different nearest neighbor algorithm which might correct the bonding.
I'm unsure of any other alternatives here.
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The only thing I can think of is try a few different algorithms (or CrystalNN settings) and if some of them come up as layered, you could say "possibly layered". But this will most likely add more problems than it solves, better if one bonding algorithm just got it right ...
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(note that LiCoO2 is both described as being layered, e.g. Li in separate layers, as well as Li being octahedrally coordinated by O. So usually it's described both ways ...)
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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
- "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
- can not run with latest pymatgen HOT 1
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