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/cctbx_fft_grid_factors
Definition name: cctbx_fft_grid_factors
Property name: Cctbx FFT grid factors
Description: FFT grid-factor requirements derived from cctbx for the space group, its structure seminvariants, and its Euclidean normalizer.
Type: dictionary
Each value is a list of three positive integers, one per crystallographic axis, giving the factors that the corresponding FFT grid dimension must be divisible by for symmetry-adapted sampling.
Requirements/Conventions:
It MUST be a dictionary with the following keys:
space_group: REQUIRED; List of 3 Integers. Per-axis grid factors required by the space-group translations.
seminvariant: REQUIRED; List of 3 Integers. Per-axis grid factors required by the structure-seminvariant vectors and moduli.
euclidean: REQUIRED; List of 3 Integers. Per-axis grid factors obtained by refining the seminvariant factors against the Euclidean normalizer.
Examples:
{"space_group": [1, 1], "seminvariant": [1, 1], "euclidean": [1, 1]}{"space_group": [1, 1], "seminvariant": [2, 2], "euclidean": [2, 2]}JSON definition:
{
"$id": "https://schemas.anyterial.se/defs/v0.1/properties/spacegroups/cctbx_fft_grid_factors",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Cctbx FFT grid factors",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "cctbx_fft_grid_factors",
"label": "cctbx_fft_grid_factors_spacegroups"
},
"type": [
"object",
"null"
],
"description": "FFT grid-factor requirements derived from cctbx for the space group, its structure seminvariants, and its Euclidean normalizer.\n\nEach value is a list of three positive integers, one per crystallographic axis, giving the factors that the corresponding FFT grid dimension must be divisible by for symmetry-adapted sampling.\n\n**Requirements/Conventions**:\n\n- It MUST be a dictionary with the following keys:\n\n - **space\\_group**: REQUIRED; List of 3 Integers.\n Per-axis grid factors required by the space-group translations.\n\n - **seminvariant**: REQUIRED; List of 3 Integers.\n Per-axis grid factors required by the structure-seminvariant vectors and moduli.\n\n - **euclidean**: REQUIRED; List of 3 Integers.\n Per-axis grid factors obtained by refining the seminvariant factors against the Euclidean normalizer.",
"x-optimade-unit": "inapplicable",
"properties": {
"space_group": {
"x-optimade-type": "list",
"x-optimade-dimensions": {
"names": [
"dim_lattice"
],
"sizes": [
3
]
},
"type": [
"array",
"null"
],
"description": "FFT grid factors arising from the space-group translations.",
"items": {
"x-optimade-type": "integer",
"type": [
"integer",
"null"
],
"description": "One grid factor.",
"x-optimade-unit": "inapplicable"
},
"x-optimade-unit": "inapplicable"
},
"seminvariant": {
"x-optimade-type": "list",
"x-optimade-dimensions": {
"names": [
"dim_lattice"
],
"sizes": [
3
]
},
"type": [
"array",
"null"
],
"description": "FFT grid factors arising from structure seminvariants.",
"items": {
"x-optimade-type": "integer",
"type": [
"integer",
"null"
],
"description": "One grid factor.",
"x-optimade-unit": "inapplicable"
},
"x-optimade-unit": "inapplicable"
},
"euclidean": {
"x-optimade-type": "list",
"x-optimade-dimensions": {
"names": [
"dim_lattice"
],
"sizes": [
3
]
},
"type": [
"array",
"null"
],
"description": "FFT grid factors arising from Euclidean-normalizer considerations.",
"items": {
"x-optimade-type": "integer",
"type": [
"integer",
"null"
],
"description": "One grid factor.",
"x-optimade-unit": "inapplicable"
},
"x-optimade-unit": "inapplicable"
}
},
"examples": [
{
"space_group": [
1,
1
],
"seminvariant": [
1,
1
],
"euclidean": [
1,
1
]
},
{
"space_group": [
1,
1
],
"seminvariant": [
2,
2
],
"euclidean": [
2,
2
]
}
]
}