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Allow ibrav, A, B, C, cosAB, cosAC, cosBC to be set in schema #10

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afonari opened this issue May 27, 2021 · 0 comments
Open

Allow ibrav, A, B, C, cosAB, cosAC, cosBC to be set in schema #10

afonari opened this issue May 27, 2021 · 0 comments

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@afonari
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afonari commented May 27, 2021 •
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Currently lattice vectors is the only way to define the cell:

<cell>
<a1>5.406506 0.000000 0.000000</a1>
<a2>0.000000 5.406506 0.000000</a2>
<a3>0.000000 0.000000 5.406506</a3>
</cell>

This case is to also allow to define cell using ibrav, A, B, C, cosAB, cosAC, cosBC.

These two options (cell vectors and a, b, c, etc) should be mutually exclusive schema-wise if possible.
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@afonari