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: http://providers.optimade.org/index-metadbs/tcod

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
  ValidationResults of validation Passed 55 / 59
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=chemical_formula_anonymous >= "A3BC"
  
  

  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_descriptive >= "O3TaTl"
  
  

  ResponseError: Supposedly inclusive query 'chemical_formula_descriptive >= "O3TaTl"' did not include original entry ID '10000030' (with field 'chemical_formula_descriptive' = O3TaTl) potentially indicating a problem with filtering on this field.

  
  ❌ https://www.crystallography.net/tcod/optimade/v1/structures?filter=chemical_formula_reduced >= "O3TaTl"
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_reduced >= "O3TaTl"', which raised the error: Request to 'structures?filter=chemical_formula_reduced >= "O3TaTl"' 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/; testing queries for structures->structure_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.