This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.anyterial.se/defs/v0.1/properties/transformations/maximal_subgroup_relations
Definition name: maximal_subgroup_relations
Property name: Maximal subgroup relations
Description: Maximal non-isomorphic subgroup relations for International Tables space-group types.
Type: list
Each list item describes all known maximal non-isomorphic subgroup relations for one supergroup IT number.
The supergroup IT number is stored in supergroup_it_number rather than as a JSON dictionary key.
Requirements/Conventions:
supergroup_it_number, an International Tables space-group number.relations, a list of subgroup-relation records for that supergroup.Examples:
[{"supergroup_it_number": 5, "relations": [{"subgroup_it_number": 1, "index": 2, "subgroup_type": "t"}, {"subgroup_it_number": 3, "index": 2, "subgroup_type": "k", "k_subtype": "loss_of_centering_translation"}]}]JSON definition:
{
"$id": "https://schemas.anyterial.se/defs/v0.1/properties/transformations/maximal_subgroup_relations",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Maximal subgroup relations",
"x-optimade-type": "list",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "maximal_subgroup_relations",
"label": "maximal_subgroup_relations_transformations"
},
"x-optimade-unit": "inapplicable",
"type": [
"array",
"null"
],
"description": "Maximal non-isomorphic subgroup relations for International Tables space-group types.\n\nEach list item describes all known maximal non-isomorphic subgroup relations for one supergroup IT number.\nThe supergroup IT number is stored in `supergroup_it_number` rather than as a JSON dictionary key.\n\n**Requirements/Conventions**:\n\n- It MUST be a list of dictionaries.\n- Each dictionary MUST contain `supergroup_it_number`, an International Tables space-group number.\n- Each dictionary MUST contain `relations`, a list of subgroup-relation records for that supergroup.\n- Each relation record MUST include the subgroup IT number, subgroup index, subgroup type, and optional klassengleiche subtype.",
"items": {
"x-optimade-type": "dictionary",
"x-optimade-unit": "inapplicable",
"type": [
"object"
],
"description": "Maximal subgroup relations for one supergroup IT number.",
"required": [
"supergroup_it_number",
"relations"
],
"properties": {
"supergroup_it_number": {
"x-optimade-type": "integer",
"x-optimade-unit": "inapplicable",
"type": [
"integer"
],
"description": "International Tables number of the supergroup."
},
"relations": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"type": [
"array"
],
"description": "Maximal subgroup relation records for this supergroup.",
"items": {
"x-optimade-type": "dictionary",
"x-optimade-unit": "inapplicable",
"type": [
"object"
],
"description": "One maximal subgroup relation.",
"required": [
"subgroup_it_number",
"index",
"subgroup_type"
],
"properties": {
"subgroup_it_number": {
"x-optimade-type": "integer",
"x-optimade-unit": "inapplicable",
"type": [
"integer"
],
"description": "International Tables number of the subgroup."
},
"index": {
"x-optimade-type": "integer",
"x-optimade-unit": "inapplicable",
"type": [
"integer"
],
"description": "Index of the subgroup in the supergroup."
},
"subgroup_type": {
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable",
"type": [
"string"
],
"description": "ITA maximal subgroup class, such as `t` or `k`."
},
"k_subtype": {
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable",
"type": [
"string",
"null"
],
"description": "Further classification for klassengleiche subgroup relations, when applicable."
}
}
}
}
}
},
"examples": [
[
{
"supergroup_it_number": 5,
"relations": [
{
"subgroup_it_number": 1,
"index": 2,
"subgroup_type": "t"
},
{
"subgroup_it_number": 3,
"index": 2,
"subgroup_type": "k",
"k_subtype": "loss_of_centering_translation"
}
]
}
]
]
}