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Clarify use of null in lattice_vectors #231

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Dec 24, 2019
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Clarify use of null in lattice_vectors #231

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Clarify use of null in lattice_vectors, fixes #196
rartino Dec 20, 2019
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rartino Dec 21, 2019
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rartino Dec 23, 2019
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Fix indentation
rartino Dec 23, 2019
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3 changes: 2 additions & 1 deletion optimade.rst
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Expand Up @@ -1743,7 +1743,8 @@ lattice\_vectors
(Therefore, the first index runs over the three lattice vectors and the second index runs over the x, y, z Cartesian coordinates).
- For databases that do not define an absolute Cartesian system (e.g., only defining the length and angles between vectors), the first lattice vector SHOULD be set along *x* and the second on the *xy*-plane.
- This property MUST be an array of dimensions 3 times 3 regardless of the elements of property `dimension_types`_. The vectors SHOULD by convention be chosen so the determinant of the :property:`lattice_vectors` matrix is different from zero. The vectors in the non-periodic directions have no significance beyond fulfilling these requirements.
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- All three elements of the inner lists of floats MAY be :val:`null` for nonperiodic dimensions, i.e., those dimensions for which :property:`dimension\_types` is 0.
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- **Examples**:

- :val:`[[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]]` represents a cell, where the first vector is :val:`(4, 0, 0)`, i.e., a vector aligned along the :val:`x` axis of length 4 Å; the second vector is :val:`(0, 4, 0)`; and the third vector is :val:`(0, 1, 4)`.
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