Cod Crystal Tools

Configuration File: cod_crystal_tools.json Tool Type: Local Tools Count: 2

This page contains all tools defined in the cod_crystal_tools.json configuration file.

Available Tools

COD_get_structure (Type: BaseRESTTool)

Get detailed crystal structure information from the Crystallography Open Database (COD) by COD en…

COD_get_structure tool specification

Tool Information:

  • Name: COD_get_structure

  • Type: BaseRESTTool

  • Description: Get detailed crystal structure information from the Crystallography Open Database (COD) by COD entry ID. Returns complete crystallographic data including unit cell parameters (a, b, c, alpha, beta, gamma), space group, chemical formula, mineral/compound name, Z value, publication details (DOI, journal, authors, year), diffraction method, and radiation type. Use COD_search_structures first to find COD IDs, then use this tool for full details on a specific structure.

Parameters:

  • id (string) (required) COD structure entry ID (numeric string). Examples: ‘9008460’ (Aluminum), ‘1011240’ (Hematite Fe2O3), ‘5900000’ (Methane), ‘1515581’ (Aspirin)

Example Usage:

query = {
    "name": "COD_get_structure",
    "arguments": {
        "id": "example_value"
    }
}
result = tu.run(query)

COD_search_structures (Type: BaseRESTTool)

Search the Crystallography Open Database (COD) for crystal structures by chemical formula, elemen…

COD_search_structures tool specification

Tool Information:

  • Name: COD_search_structures

  • Type: BaseRESTTool

  • Description: Search the Crystallography Open Database (COD) for crystal structures by chemical formula, elements, space group, mineral name, or compound name. COD is the largest open-access collection of crystal structures with 500,000+ experimentally determined structures. Returns unit cell parameters (a, b, c, alpha, beta, gamma), space group, chemical formula, mineral/compound name, and publication details (DOI, journal, authors). Useful for materials science, chemistry, mineralogy, and solid-state physics research.

Parameters:

  • text ([‘string’, ‘null’]) (optional) Free text search across titles, keywords, and compound names. Examples: ‘aspirin’, ‘perovskite’, ‘diamond’, ‘zeolite’, ‘ice’

  • formula ([‘string’, ‘null’]) (optional) Chemical formula to search (use spaces between elements). Examples: ‘Fe2 O3’, ‘Si O2’, ‘Na Cl’, ‘C H4’. Exact formula matching.

  • el1 ([‘string’, ‘null’]) (optional) First required element (chemical symbol). Examples: ‘Cu’, ‘Fe’, ‘Si’, ‘C’, ‘N’

  • el2 ([‘string’, ‘null’]) (optional) Second required element (chemical symbol)

  • el3 ([‘string’, ‘null’]) (optional) Third required element (chemical symbol)

  • nel ([‘string’, ‘null’]) (optional) Number of distinct elements in formula (e.g., ‘2’ for binary compounds, ‘3’ for ternary)

  • commonname ([‘string’, ‘null’]) (optional) Common/trivial name search (partial match). Examples: ‘quartz’, ‘perovskite’, ‘zeolite’, ‘diamond’

  • mineral ([‘string’, ‘null’]) (optional) Mineral name search (partial match). Examples: ‘calcite’, ‘feldspar’, ‘pyrite’, ‘magnetite’

  • sg ([‘string’, ‘null’]) (optional) Space group symbol (Hermann-Mauguin notation). Examples: ‘P 21/c’, ‘Fm -3 m’, ‘P 1’

  • sgNumber ([‘string’, ‘null’]) (optional) Space group number (1-230). Examples: ‘225’ (Fm-3m, FCC metals), ‘62’ (Pnma, common for perovskites)

  • results ([‘integer’, ‘null’]) (optional) Maximum number of results to return (default 100, use smaller values for speed, e.g. 5 or 10)

Example Usage:

query = {
    "name": "COD_search_structures",
    "arguments": {
    }
}
result = tu.run(query)