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Initial mappings for OPTIMADE Structure
Attributes and Species
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oteapi_optimade/dlite/mappings/OPTIMADEStructureAttributes.yaml
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| namespaces: | ||
| cif: http://emmo.info/CIF-ontology/ontology/cif_core# | ||
| entity_prop: http://onto-ns.com/meta/1.0/OPTIMADEStructureAttributes#properties. | ||
| entity_dim: http://onto-ns.com/meta/1.0/OPTIMADEStructureAttributes#dimensions. | ||
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| mappings: | ||
| "entity_prop:elements": "cif:_atom_type.element_symbol" | ||
| "entity_prop:elements_ratios": "cif:" | ||
| "entity_prop:chemical_formula_descriptive": "cif:" | ||
| "entity_prop:chemical_formula_reduced": "cif:" | ||
| "entity_prop:chemical_formula_hill": "cif:_chemical_formula.sum" | ||
| "entity_prop:chemical_formula_anonymous": "cif:" | ||
| "entity_prop:dimension_types": "cif:" | ||
| "entity_prop:nperiodic_dimensions": "cif:" | ||
| "entity_prop:lattice_vectors": "cif:_cell.orthogonal_matrix" | ||
| "entity_prop:cartesian_site_positions": | ||
| - "cif:_atom_site.Cartn_xyz" | ||
| - "cif:_model_site.Cartn_xyz" | ||
| # "entity_prop:species": "cif:" See the Species entity mapping | ||
| "entity_prop:species_at_sites": | ||
| - "cif:_atom_site.type_symbol" | ||
| - "cif:_atom_type.symbol" | ||
| # "entity_prop:assemblies": "cif:" See the Assemblies entity mapping | ||
| "entity_prop:structure_features": "cif:" | ||
| "entity_prop:immutable_id": "cif:" | ||
| "entity_prop:last_modified": "cif:" | ||
| "entity_dim:nelements": "cif:" | ||
| "entity_dim:dimensionality": "cif:" | ||
| "entity_dim:nsites": "cif:" | ||
| "entity_dim:nspecies": "cif:" | ||
| "entity_dim:nstructure_features": "cif:" |
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oteapi_optimade/dlite/mappings/OPTIMADEStructureSpecies.yaml
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| namespaces: | ||
| cif: http://emmo.info/CIF-ontology/ontology/cif_core# | ||
| entity_prop: http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies#properties. | ||
| entity_dim: http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies#dimensions. | ||
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| mappings: | ||
| "entity_prop:name": | ||
| - "cif:_atom_site.label" | ||
| - "cif:_model_site.label" | ||
| "entity_prop:chemical_symbols": | ||
| - "cif:_atom_site.type_symbol" | ||
| - "cif:_atom_type.symbol" | ||
| - "cif:_model_site.type_symbol" | ||
| "entity_prop:concentration": "cif:_atom_site.occupancy" | ||
| "entity_prop:mass": | ||
| - "cif:_atom_type.atomic_mass" | ||
| - "cif:_atom_type.analytical_mass_percent" | ||
| "entity_prop:original_name": "cif:_atom_site.label" | ||
| "entity_prop:attached": "cif:" | ||
| "entity_prop:nattached": "cif:_atom_site.attached_hydrogens" | ||
| "entity_dim:nelements": "cif:" | ||
| "entity_dim:nattached_elements": "cif:" |