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hackingmaterials / robocrystallographer

Automatic generation of crystal structure descriptions.
https://hackingmaterials.github.io/robocrystallographer/
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ruddleston popper phases not detected as layered heterostructures #8

Open computron opened 5 years ago

computron commented 5 years ago

See:

https://www.materialsproject.org/materials/mp-24850/ https://www.materialsproject.org/materials/mp-18820/

Note that bond lengths may not indicate layered, but these are typically considered layered (e.g., according to the definition that you can slice a plane through it and not hit any items)

Also check against: http://www.chemtube3d.com/solidstate/SS-Ca4Mn3O10.htm

utf commented 5 years ago

This is again an issue with CrystalNN rather than Robocrystallographer.

Is the definition of layered not that you can slice through a plane and not break any bonds?

computron commented 5 years ago

Is the definition of layered not that you can slice through a plane and not break any bonds?

yes sorry, not sure how to "fix" this then