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and produce for me a system that has a smooth, continuous [1, 1, 1] face pointing in the z direction. We discussed a few ways to do this but haven't decided on which is best.
Populating out a large crystal, rotating it to align vectors appropriately, and carving things back into a rectangular system.
Probably doable but neither elegant nor simple
Manipulating the mb.Lattice object before populating
May not be possible, or at least feasible, for arbitrary lattices
Populating out a large crystal and then "wrapping" it into alignment with the desired plane and its normal plane
Also may not be possible, or at least feasible, for arbitrary lattices
The idea is that I need a particular plane (i.e.
[1, 1, 1]
) to be exposed along a plane, say[0, 0, 1]
. So the API should be something likeand produce for me a system that has a smooth, continuous
[1, 1, 1]
face pointing in the z direction. We discussed a few ways to do this but haven't decided on which is best.Populating out a large crystal, rotating it to align vectors appropriately, and carving things back into a rectangular system.
Manipulating the
mb.Lattice
object before populatingPopulating out a large crystal and then "wrapping" it into alignment with the desired plane and its normal plane
May or may not tie in to #439 #108
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