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Explicitly declare relations between 'elements', 'nelements' and 'elements_ratios' #349

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4 changes: 3 additions & 1 deletion optimade.rst
Original file line number Diff line number Diff line change
Expand Up @@ -1823,6 +1823,7 @@ elements
- **Query**: MUST be a queryable property with support for all mandatory filter features.
- The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters.
- The order MUST be alphabetical.
- MUST refer to the same elements in the same order, and therefore be of the same length, as `elements\_ratios`_, if the latter is provided.
- Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property).

- **Examples**:
Expand All @@ -1845,7 +1846,7 @@ nelements

- **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be :val:`null`.
- **Query**: MUST be a queryable property with support for all mandatory filter features.
- The integer value MUST be equal to the length of the `elements`_ property.
- MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_, if they are provided.

- **Examples**:

Expand All @@ -1868,6 +1869,7 @@ elements\_ratios
- **Query**: MUST be a queryable property with support for all mandatory filter features.
- Composed by the proportions of elements in the structure as a list of floating point numbers.
- The sum of the numbers MUST be 1.0 (within floating point accuracy)
- MUST refer to the same elements in the same order, and therefore be of the same length, as `elements`_, if the latter is provided.

- **Examples**:

Expand Down