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mkhorton avatar mkhorton commented on June 16, 2024

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.

from robocrystallographer.

computron avatar computron commented on June 16, 2024

Note: the thing about Mg --> HCP is discussed more in #14

from robocrystallographer.

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