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Highlight this as a second example on the docs #9

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computron opened this issue Dec 19, 2018 · 0 comments
Open

Highlight this as a second example on the docs #9

computron opened this issue Dec 19, 2018 · 0 comments

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@computron
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Everything looks pretty good except:

  • "Parent of FeAs" capitalization
  • things like Bi(1), O(1), Cu(1) when simply Bi, O, Cu would suffice
(py37) computron-7:~ ajain$ robocrys mp-23116
Adding oxidation states...
BiCuSeO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one CuSe sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi(1)3+ is bonded in a 4-coordinate geometry to four equivalent O(1)2- atoms. All Bi(1)–O(1) bond lengths are 2.35 Å. O(1)2- is bonded to four equivalent Bi(1)3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuSe sheet, Cu(1)1+ is bonded to four equivalent Se(1)2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu(1)–Se(1) bond lengths are 2.52 Å. Se(1)2- is bonded in a 4-coordinate geometry to four equivalent Cu(1)1+ atoms.
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