This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/dimension_types
Definition name: dimension_types
Property name: list of dimension types
Description: A list of dimension_types items.
A dimension_type item is a list of three integers describing the periodicity of the boundaries of the unit cell.
For each direction indicated by the three lattice_vectors, this list indicates if the direction is periodic (value 1) or non-periodic (value 0).
Note: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions.
Type: list
For each dimension_types item the following applies:
Requirements/Conventions:
Explained examples:
[0, 0, 0][0, 0, 1][1, 0, 1][1, 1, 1]Examples:
[[0, 0, 0], [0, 0, 1]][[1, 0, 1]]JSON definition:
{
"$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/dimension_types",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "list of dimension types",
"x-optimade-type": "list",
"x-optimade-definition": {
"label": "dimension_types_optimade_trajectories",
"kind": "property",
"version": "1.3.0",
"format": "1.3",
"name": "dimension_types"
},
"x-optimade-dimensions": {
"names": [
"dim_frames",
"dim_lattice"
],
"sizes": [
null,
3
],
"compactable": [
"constant",
"no"
]
},
"type": [
"array",
"null"
],
"description": "A list of dimension_types items.\nA dimension_type item is a list of three integers describing the periodicity of the boundaries of the unit cell.\nFor each direction indicated by the three lattice_vectors, this list indicates if the direction is periodic (value 1) or non-periodic (value 0).\nNote: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions.\n\nFor each dimension_types item the following applies:\n\n**Requirements/Conventions**:\n\n- MUST be a list of length 3.\n- Each integer element MUST assume only the value 0 or 1.\n\n**Explained examples**:\n\n- A nonperiodic structure, for example, for a single molecule : `[0, 0, 0]`\n- A unit cell that is periodic in the direction of the third lattice vector, for example for a carbon nanotube: `[0, 0, 1]`\n- For a 2D surface/slab, with a unit cell that is periodic in the direction of the first and third lattice vectors: `[1, 0, 1]`\n- For a bulk 3D system with a unit cell that is periodic in all directions: `[1, 1, 1]`",
"examples": [
[
[
0,
0,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
1
]
]
],
"x-optimade-unit": "inapplicable",
"items": {
"$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/dimension_types",
"title": "dimension types",
"x-optimade-type": "list",
"x-optimade-definition": {
"label": "dimension_types_optimade_structures",
"kind": "property",
"version": "1.2.1",
"format": "1.2",
"name": "dimension_types"
},
"x-optimade-dimensions": {
"names": [
"dim_lattice"
],
"sizes": [
3
]
},
"type": [
"array",
"null"
],
"description": "List of three integers describing the periodicity of the boundaries of the unit cell. For each direction indicated by the three lattice_vectors, this list indicates if the direction is periodic (value 1) or non-periodic (value 0). Note: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions.\n\n**Requirements/Conventions**:\n\n- MUST be a list of length 3.\n- Each integer element MUST assume only the value 0 or 1.\n\n**Explained examples**:\n\n- A nonperiodic structure, for example, for a single molecule : `[0, 0, 0]`\n- A unit cell that is periodic in the direction of the third lattice vector, for example for a carbon nanotube: `[0, 0, 1]`\n- For a 2D surface/slab, with a unit cell that is periodic in the direction of the first and third lattice vectors: `[1, 0, 1]`\n- For a bulk 3D system with a unit cell that is periodic in all directions: `[1, 1, 1]`",
"examples": [
[
0,
0,
0
],
[
0,
0,
1
],
[
1,
0,
1
]
],
"x-optimade-unit": "inapplicable",
"items": {
"x-optimade-type": "integer",
"type": [
"integer"
],
"x-optimade-unit": "inapplicable",
"description": "The integers 0 and 1 are used to mean false/true in a boolean flag indicating a periodic direction.",
"enum": [
0,
1
]
}
}
}