{"meta":"http://onto-ns.com/meta/0.3/EntitySchema","uri":"http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies","description":"Species can represent pure chemical elements, virtual-crystal atoms representing a statistical occupation of a given site by multiple chemical elements, and/or a location to which there are attached atoms, i.e., atoms whose precise location are unknown beyond that they are attached to that position (frequently used to indicate hydrogen atoms attached to another element, e.g., a carbon with three attached hydrogens might represent a methyl group, -CH3).","dimensions":{"nelements":"Number of chemical elements composing this species.","nattached_elements":"Number of checmical symbols for the elements attached to this species."},"properties":{"name":{"type":"string","description":"Gives the name of the species; the **name** value MUST be unique in the `species` list."},"chemical_symbols":{"type":"string","shape":["nelements"],"description":"MUST be a list of strings of all chemical elements composing this species."},"concentration":{"type":"float","shape":["nelements"],"description":"The numbers represent the relative concentration of the corresponding chemical symbol in this species. The numbers SHOULD sum to one."},"mass":{"type":"float","shape":["nelements"],"unit":"a.m.u.","description":"If present MUST be a list of floats expressed in a.m.u. Elements denoting vacancies MUST have masses equal to 0."},"original_name":{"type":"string","description":"Can be any valid Unicode string, and SHOULD contain (if specified) the name of the species that is used internally in the source database."},"attached":{"type":"string","shape":["nattached_elements"],"description":"If provided MUST be a list of length 1 or more of strings of chemical symbols for the elements attached to this site, or \"X\" for a non-chemical element."},"nattached":{"type":"int","shape":["nattached_elements"],"description":"If provided MUST be a list of length 1 or more of integers indicating the number of attached atoms of the kind specified in the value of the 'attached' property."}}}