material.json

{
    "$id": "material",
    "$schema": "http://json-schema.org/draft-07/schema#",
    "title": "material schema",
    "type": "object",
    "allOf": [
        {
            "description": "in-memory entity",
            "$ref": "in_memory_entity/named_defaultable_has_metadata.json"
        }
    ],
    "properties": {
        "formula": {
            "description": "reduced chemical formula",
            "type": "string"
        },
        "unitCellFormula": {
            "description": "chemical formula based on the number of atoms of each element in the supercell",
            "type": "string"
        },
        "basis": {
            "description": "object containing an array of elements and coordinates in the supercell",
            "$ref": "properties_directory/structural/basis.json"
        },
        "lattice": {
            "description": "object defining the lattice cell size and shape",
            "$ref": "properties_directory/structural/lattice.json"
        },
        "derivedProperties": {
            "description": "object defining the lattice cell size and shape",
            "$ref": "properties_directory/derived_properties.json"
        },
        "external": {
            "description": "information about external sources of this material",
            "$ref": "system/database_source.json"
        },
        "src": {
            "description": "File information if material was exported from POSCAR, XYZ or UPF file.",
            "$ref": "system/file_source.json"
        },
        "scaledHash": {
            "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
            "type": "string"
        },
        "icsdId": {
            "description": "Corresponding ICSD id of the material",
            "type": "integer"
        },
        "isNonPeriodic": {
            "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
            "type": "boolean"
        }
    },
    "required": [
        "basis",
        "lattice"
    ]
}