Short description: Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers

Project homepage: https://www.crystallography.net/tcod

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/tcod

Number of structures: 7,499

Databases served by this provider

• Theoretical Crystallography Open Database (tcod, default sub-database)

  https://www.crystallography.net/tcod/optimade

  Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers

  Properties served by this database:

  By entry type (click to expand):

  Validation

  ValidationResults of validation Passed 34 / 50

  ❌ https://www.crystallography.net/tcod/optimade/versions
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/versions
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/references?page_limit=4&response_fields=crossref,editors,edition,title,booktitle,key,howpublished,journal,bib_type,url,immutable_id,series,publisher,chapter,organization,address,month,volume,last_modified,annote,note,doi,school,number,year,institution,pages,authors
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1
  
  

  ResponseError: Unable to test endpoint `page_limit` parameter.

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/references?page_limit=4&response_fields=crossref,editors,edition,title,booktitle,key,howpublished,journal,bib_type,url,immutable_id,series,publisher,chapter,organization,address,month,volume,last_modified,annote,note,doi,school,number,year,institution,pages,authors
  
  

  ResponseError: Request failed

  
  ❌ https://www.crystallography.net/tcod/optimade/v1.1.0/structures?page_offset=16&page_limit=4&response_fields=elements_ratios%2Cspecies_at_sites%2Cchemical_formula_descriptive%2Cassemblies%2Cchemical_formula_reduced%2Celements%2Cnelements%2Cimmutable_id%2Cchemical_formula_anonymous%2Ccartesian_site_positions%2Cnperiodic_dimensions%2Clast_modified%2Cstructure_features%2Clattice_vectors%2Cdimension_types%2Cnsites%2Cspecies%2Cchemical_formula_hill
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1
  
  

  ResponseError: Error when testing pagination: the response from `links->next` 'https://www.crystallography.net/tcod/optimade/v1.1.0/structures?page_offset=16&page_limit=4&response_fields=elements_ratios%2Cspecies_at_sites%2Cchemical_formula_descriptive%2Cassemblies%2Cchemical_formula_reduced%2Celements%2Cnelements%2Cimmutable_id%2Cchemical_formula_anonymous%2Ccartesian_site_positions%2Cnperiodic_dimensions%2Clast_modified%2Cstructure_features%2Clattice_vectors%2Cdimension_types%2Cnsites%2Cspecies%2Cchemical_formula_hill' failed the previous test.

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?page_limit=4&response_fields=elements_ratios,species_at_sites,chemical_formula_descriptive,assemblies,chemical_formula_reduced,elements,nelements,immutable_id,chemical_formula_anonymous,cartesian_site_positions,nperiodic_dimensions,last_modified,structure_features,lattice_vectors,dimension_types,nsites,species,chemical_formula_hill
  
  

  ValidationError: 4 validation errors for ValidatorStructureResponseMany
  data.0.attributes.structure_features
  Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
  For further information visit https://errors.pydantic.dev/2.13/v/list_type
  data.1.attributes.structure_features
  Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
  For further information visit https://errors.pydantic.dev/2.13/v/list_type
  data.2.attributes.structure_features
  Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
  For further information visit https://errors.pydantic.dev/2.13/v/list_type
  data.3.attributes.structure_features
  Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
  For further information visit https://errors.pydantic.dev/2.13/v/list_type

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=chemical_formula_anonymous%20%3E=%20%22A3BC%22
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_anonymous >= "A3BC"', which raised the error: Request to 'structures?filter=chemical_formula_anonymous >= "A3BC"' returned HTTP status code 501.
  Additional details from implementation:
  501 Not Implemented: queries are not supported for 'chemical_formula_anonymous' (N/A)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=chemical_formula_reduced%20%3E=%20%22NaO3Ta%22
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_reduced >= "NaO3Ta"', which raised the error: Request to 'structures?filter=chemical_formula_reduced >= "NaO3Ta"' returned HTTP status code 501.
  Additional details from implementation:
  501 Not Implemented: queries are not supported for 'chemical_formula_reduced' (N/A)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=3%20%3E%20nelements
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=3%20%3E%20nelements
  
  

  ResponseError: Unable to perform mandatory query '3 > nelements', which raised the error: ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=nperiodic_dimensions%20%3E=%203
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=nperiodic_dimensions%20%3E=%203
  
  

  ResponseError: Unable to perform mandatory query 'nperiodic_dimensions >= 3', which raised the error: ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/;%20testing%20queries%20for%20structures-%3Estructure_features
  
  

  ResponseError: Chosen entry had no value for 'structure_features' with support level SupportLevel.MUST and queryability SupportLevel.MUST, so cannot construct test queries. This field should potentially be removed from the `/info/structures` endpoint response.

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/links
  
  

  ResponseError: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=3.05)