Anyterial
Note: prerelease version v0.1, subject to change

Structure seminvariants (property)

This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.

ID: https://schemas.anyterial.se/defs/v0.1/properties/spacegroups/structure_seminvariants
Definition name: structure_seminvariants

Property name: Structure seminvariants
Description: Structure seminvariant vectors and moduli for the space-group setting.
Type: list

These characterize phase restrictions and FFT grid constraints associated with the symmetry. They are on format of a list of dictionaries. The dictionaries MUST contain the fields:

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.anyterial.se/defs/v0.1/properties/spacegroups/structure_seminvariants",
    "$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
    "title": "Structure seminvariants",
    "x-optimade-type": "list",
    "x-optimade-definition": {
        "kind": "property",
        "version": "0.1.0",
        "format": "1.3",
        "name": "structure_seminvariants",
        "label": "structure_seminvariants_spacegroups"
    },
    "type": [
        "array",
        "null"
    ],
    "description": "Structure seminvariant vectors and moduli for the space-group setting.\n\nThese characterize phase restrictions and FFT grid constraints associated with the symmetry.\nThey are on format of a list of dictionaries.\nThe dictionaries MUST contain the fields:\n\n- vector: List of Integer. One structure-seminvariant condition vector.\n- modulus: Integer. Modulus for the seminvariant congruence. ",
    "x-optimade-unit": "inapplicable",
    "items": {
        "x-optimade-type": "dictionary",
        "type": [
            "object",
            "null"
        ],
        "description": "One structure-seminvariant condition vector.",
        "properties": {
            "vector": {
                "x-optimade-type": "list",
                "x-optimade-dimensions": {
                    "names": [
                        "dim_lattice"
                    ],
                    "sizes": [
                        3
                    ]
                },
                "type": [
                    "array",
                    "null"
                ],
                "description": "Integer vector defining the seminvariant congruence.",
                "items": {
                    "x-optimade-type": "integer",
                    "type": [
                        "integer",
                        "null"
                    ],
                    "description": "One vector component.",
                    "x-optimade-unit": "inapplicable"
                },
                "x-optimade-unit": "inapplicable"
            },
            "modulus": {
                "x-optimade-type": "integer",
                "type": [
                    "integer",
                    "null"
                ],
                "description": "Modulus for the seminvariant congruence.",
                "x-optimade-unit": "inapplicable"
            }
        },
        "x-optimade-unit": "inapplicable"
    },
    "examples": [
        [
            {
                "vector": [
                    1,
                    0
                ],
                "modulus": 0
            },
            {
                "vector": [
                    0,
                    1
                ],
                "modulus": 0
            },
            {
                "vector": [
                    0,
                    0
                ],
                "modulus": 0
            }
        ],
        [
            {
                "vector": [
                    1,
                    0
                ],
                "modulus": 2
            },
            {
                "vector": [
                    0,
                    1
                ],
                "modulus": 2
            },
            {
                "vector": [
                    0,
                    0
                ],
                "modulus": 2
            }
        ]
    ]
}