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/elements
Definition name: elements
Property name: list of elements
Description: A list of elements items, where an elements item is a list of the chemical symbols of the different elements present in a structure.
Type: list
For each elements item the following applies:
Requirements/Conventions:
elements_ratios, if the latter is provided.chemical_symbols for the species property).Examples:
[["Al", "Si", "O"], ["Al", "Si", "O"], ["Al", "F"], ["Al", "Si", "O", "He"]][["He"]]JSON definition:
{
"$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/elements",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "list of elements",
"x-optimade-type": "list",
"x-optimade-definition": {
"label": "elements_optimade_trajectories",
"kind": "property",
"version": "1.3.0",
"format": "1.3",
"name": "elements"
},
"x-optimade-dimensions": {
"names": [
"dim_frames",
"dim_elements"
],
"sizes": [
null,
null
],
"compactable": [
"constant",
"no"
]
},
"type": [
"array",
"null"
],
"description": "A list of elements items, where an elements item is a list of the chemical symbols of the different elements present in a structure.\n\nFor each elements item the following applies:\n\n**Requirements/Conventions**:\n\n- The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters.\n- The order MUST be alphabetical.\n- MUST refer to the same elements in the same order, and therefore be of the same length, as `elements_ratios`, if the latter is provided.\n- Note: This property SHOULD NOT contain the string \"X\" to indicate non-chemical elements or \"vacancy\" to indicate vacancies (in contrast to the field `chemical_symbols` for the species property).",
"examples": [
[
[
"Al",
"Si",
"O"
],
[
"Al",
"Si",
"O"
],
[
"Al",
"F"
],
[
"Al",
"Si",
"O",
"He"
]
],
[
[
"He"
]
]
],
"x-optimade-unit": "inapplicable",
"items": {
"$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/elements",
"title": "elements",
"x-optimade-type": "list",
"x-optimade-definition": {
"label": "elements_optimade_structures",
"kind": "property",
"version": "1.2.1",
"format": "1.2",
"name": "elements"
},
"x-optimade-dimensions": {
"names": [
"dim_elements"
],
"sizes": [
null
]
},
"type": [
"array",
"null"
],
"description": "The chemical symbols of the different elements present in the structure.\n\n**Requirements/Conventions**:\n\n- The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters.\n- The order MUST be alphabetical.\n- MUST refer to the same elements in the same order, and therefore be of the same length, as `elements_ratios`, if the latter is provided.\n- Note: This property SHOULD NOT contain the string \"X\" to indicate non-chemical elements or \"vacancy\" to indicate vacancies (in contrast to the field `chemical_symbols` for the species property).\n\n**Query examples**:\n\n- A filter that matches all records of structures that contain Si, Al **and** O, and possibly other elements: `elements HAS ALL \"Si\", \"Al\", \"O\"`.\n- To match structures with exactly these three elements, use `elements HAS ALL \"Si\", \"Al\", \"O\" AND elements LENGTH 3`.\n- Note: length queries on this property can be equivalently formulated by filtering on the `nelements` property directly.",
"examples": [
[
"Al",
"Si",
"O"
],
[
"He"
]
],
"x-optimade-unit": "inapplicable",
"items": {
"$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/common/element",
"title": "element",
"x-optimade-type": "string",
"x-optimade-definition": {
"label": "element_optimade_common",
"kind": "property",
"version": "1.2.0",
"format": "1.2",
"name": "element"
},
"description": "The chemical symbol of an element\n\n**Requirements/Conventions:**\n\n- The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters.",
"x-optimade-unit": "inapplicable",
"type": [
"string"
],
"maxLength": 3,
"enum": [
"X",
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Uut",
"Uuq",
"Uup",
"Uuh",
"Uus",
"Uuo",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og"
]
}
}
}