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20 changes: 20 additions & 0 deletions optimade.rst
Original file line number Diff line number Diff line change
Expand Up @@ -2833,6 +2833,26 @@ assemblies
These two sites are correlated (either site 2 or 3 is present).
However, the presence or absence of sites 0 and 1 is not correlated with the presence or absence of sites 2 and 3 (in the specific example, the pair of sites (0, 2) can occur with 0.2\*0.3 = 6 % probability; the pair (0, 3) with 0.2\*0.7 = 14 % probability; the pair (1, 2) with 0.8\*0.3 = 24 % probability; and the pair (1, 3) with 0.8\*0.7 = 56 % probability).

bonds
~~~~~

- **Description**: A list describing the chemical connectivity in the structure.
- **Type**: list of dictionary with keys:

- :property:`sites`: a list of integers (REQUIRED)

- **Requirements/Conventions**:

- **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
- **Query**: Support for queries on this property is OPTIONAL.
If supported, filters MAY support only a subset of comparison operators.
- The property SHOULD be :val:`null` for structures for which the bond perception has not been carried out by the implementation.
- :property:`sites` inside each dictionary contains two integers refering to different sites which are deemed chemically connected.

- **Examples**:

- :val:`[ {"sites": [1, 2]} ]`: a structure with a bond between sites 1 and 2.

structure\_features
~~~~~~~~~~~~~~~~~~~

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