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hackingmaterials / robocrystallographer

Automatic generation of crystal structure descriptions.
https://hackingmaterials.github.io/robocrystallographer/
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can you add HCP, CCP descriptions #14

Open computron opened 5 years ago

computron commented 5 years ago

e.g. for Tl (HCP)

(py37) computron-7:~ ajain$ robocrys mp-82 Adding oxidation states... Tl is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl(1) is bonded to twelve equivalent Tl(1) atoms to form a mixture of corner, edge, and face-sharing TlTl12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.55 Å) Tl(1)–Tl(1) bond lengths.

it says "Magnesium structured", but nicer if it said "Magnesium structure (hexagonal close packed)"

computron commented 5 years ago

robocrys mp-30 Adding oxidation states... Cu is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu(1) is bonded to twelve equivalent Cu(1) atoms to form a mixture of edge, corner, and face-sharing CuCu12 cuboctahedra. All Cu(1)–Cu(1) bond lengths are 2.56 Å

So this would become "Copper structured (body-centered cubic)"

We just need this for a few of the common ones HCP CCP / FCC BCC simple cubic

utf commented 5 years ago

Wanted to do this today but I need to regenerate the mineral database and unfortunately my script is in a notebook on Jupyter dev which is down.

But yep this is top priority atm.