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:
[{"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}]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
}
]
]
}