A configuration set is a subset of configurations that share some characteristic.
These may be defined for configurations containing certain elements, created by distinct methods, representing distinct crystal types, etc.
Other file schemas
The following table provides a description of the columns for the file <dataset-id>/ds.parquet.
| Key | Explanation | Column Type |
|---|---|---|
| id | Unique identifier for the configuration set. | string |
| hash | Hash over configuration set values. | string |
| last_modified | Date when this configuration set was last modified in the database. | timestamp |
| nconfigurations | Count of configurations in the set. | integer |
| nperiodic_dimensions | undefined |
Array of integers |
| dimension_types | undefined |
Nested arrays of integers |
| nsites | Sum of total atomic sites across all configurations in the set. | long |
| nelements | Count of distinct elements in the set. | integer |
| elements | List of elemental symbols present in the set. |
Array of strings |
| total_elements_ratios | Ratios of each element across the entire set. Order matches elements |
Array of doubles |
| description | Description of the configuration set. | string |
| name | Name of the configuration set. | string |
| dataset_id | ID of the parent dataset. | string |
| ordered | Whether the configuration set is ordered. | boolean |
| extended_id | Extended identifier for the configuration set. | string |