@mat3ra/esse 2026.6.30-0 → 2026.7.13-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/schema/materials_category/defective_structures/three_dimensional/solid_solution/configuration.json +2789 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +1270 -0
- package/package.json +1 -1
- package/schema/materials_category/defective_structures/three-dimensional/solid_solution/configuration.json +59 -0
- package/schema/materials_category/manifest.yaml +3 -1
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{
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"$id": "materials-category/defective-structures/three-dimensional/solid-solution/configuration",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Solid Solution Configuration Schema",
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"description": "Configuration for a solid solution: a crystal with partial element substitution, using merge operation.",
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"required": [
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"actual_concentration",
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"crystal",
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"merge_components",
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"merge_method",
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"source_element",
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"target_concentration",
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"target_element"
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],
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"properties": {
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"crystal": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Crystal Schema",
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"description": "A crystal structure, referencing the base material schema",
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"type": "object",
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"required": [
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"basis",
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"lattice",
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"metadata",
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"name"
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],
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"properties": {
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"_id": {
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"description": "entity identity",
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"type": "string"
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},
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"slug": {
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"description": "entity slug",
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"type": "string"
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},
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"systemName": {
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"type": "string"
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},
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"schemaVersion": {
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"description": "entity's schema version. Used to distinct between different schemas.",
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"type": "string",
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"default": "2022.8.16"
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},
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"name": {
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"description": "entity name",
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"type": "string"
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},
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"isDefault": {
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"description": "Identifies that entity is defaultable",
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"type": "boolean",
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"default": false
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},
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"formula": {
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"description": "reduced chemical formula",
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"type": "string"
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},
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"unitCellFormula": {
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"description": "chemical formula based on the number of atoms of each element in the supercell",
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"type": "string"
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},
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"basis": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "basis schema",
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"type": "object",
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"required": [
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"elements",
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"coordinates"
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],
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"properties": {
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"elements": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic elements schema",
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"description": "atomic elements schema",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic element schema",
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"description": "chemical element of an atom according to the periodic table",
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"type": "object",
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"required": [
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"id",
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"value"
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],
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"properties": {
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"value": {
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"description": "All elements, including extra elements",
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"anyOf": [
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{
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"enum": [
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"H",
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"He",
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"Li",
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"Be",
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"B",
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"C",
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"N",
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"O",
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"F",
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"Ne",
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"Na",
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"Mg",
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"Al",
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"Si",
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"P",
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"S",
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"Cl",
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"Ar",
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"K",
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"Ca",
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"Sc",
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"Ti",
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"V",
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"Cr",
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"Mn",
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"Fe",
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"Co",
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"Ni",
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"Cu",
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"Zn",
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"Ga",
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"Ge",
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"As",
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"Se",
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"Br",
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"Kr",
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"Rb",
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"Sr",
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"Y",
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"Zr",
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"Nb",
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"Mo",
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"Tc",
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"Ru",
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"Rh",
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"Pd",
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"Ag",
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"Cd",
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"In",
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"Sn",
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"Sb",
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"Te",
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"I",
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"Xe",
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"Cs",
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"Ba",
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"La",
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"Ce",
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"Pr",
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"Nd",
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"Pm",
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"Sm",
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"Eu",
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"Gd",
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"Tb",
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"Dy",
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"Ho",
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"Er",
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"Tm",
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"Yb",
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"Lu",
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"Hf",
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"Ta",
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"W",
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"Re",
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"Os",
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"Ir",
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"Pt",
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"Au",
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"Hg",
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"Tl",
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"Pb",
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"Bi",
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"Po",
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"At",
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"Rn",
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"Fr",
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"Ra",
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"Ac",
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"Th",
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"Pa",
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"U",
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"Np",
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"Pu",
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"Am",
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"Cm",
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"Bk",
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"Cf",
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"Es",
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"Fm",
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"Md",
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"No",
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"Lr",
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"Rf",
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"Db",
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"Sg",
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"Bh",
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"Hs",
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"Mt",
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"Ds",
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"Rg",
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"Cn",
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"Nh",
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"Fl",
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"Mc",
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"Lv",
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"Ts",
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"Og"
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]
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},
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{
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"description": "Extra elements, used for convenience purposed",
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"enum": [
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"X",
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"Vac"
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]
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}
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],
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"type": "string"
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},
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"id": {
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"description": "integer id of this entry",
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"type": "integer"
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}
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}
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}
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},
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"coordinates": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic coordinates schema",
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"description": "atomic coordinates schema",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic coordinate schema",
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"description": "coordinate of an atom",
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"type": "object",
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"required": [
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"id",
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"value"
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],
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"properties": {
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"value": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "coordinate 3d schema",
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"type": "array",
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"minItems": 3,
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"maxItems": 3,
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"description": "value of this entry",
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"items": {
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"type": "number"
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}
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},
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"id": {
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"description": "integer id of this entry",
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"type": "integer"
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}
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}
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}
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},
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"units": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "basis units enum",
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"enum": [
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"crystal",
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"cartesian"
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],
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"default": "crystal"
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},
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"labels": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic labels schema",
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"description": "atomic labels schema",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic label schema",
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"description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
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"type": "object",
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"required": [
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"id",
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"value"
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],
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"properties": {
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"value": {
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"anyOf": [
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{
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"type": [
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"integer",
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"string",
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"number"
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]
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},
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "integer positive single digit",
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"type": "integer",
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"minimum": 1,
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"maximum": 9
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}
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],
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"description": "value of this entry"
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},
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"id": {
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"description": "integer id of this entry",
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"type": "integer"
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}
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}
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}
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}
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},
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"lattice": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "lattice schema",
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"type": "object",
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"required": [
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"a",
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"b",
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"c",
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"alpha",
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"beta",
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"gamma"
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],
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"properties": {
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"a": {
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"description": "length of the first lattice vector",
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"type": "number"
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},
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"b": {
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"description": "length of the second lattice vector",
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"type": "number"
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},
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"c": {
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"description": "length of the third lattice vector",
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"type": "number"
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},
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"alpha": {
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"description": "angle between first and second lattice vector",
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"type": "number"
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},
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"beta": {
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"description": "angle between second and third lattice vector",
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"type": "number"
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},
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"gamma": {
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"description": "angle between first and third lattice vector",
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"type": "number"
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},
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"vectors": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "lattice vectors schema",
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"type": "object",
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"required": [
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"a",
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"b",
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"c"
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],
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"properties": {
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"a": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "vector 3d schema",
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|
362
|
+
"type": "array",
|
|
363
|
+
"minItems": 3,
|
|
364
|
+
"maxItems": 3,
|
|
365
|
+
"items": {
|
|
366
|
+
"type": "number"
|
|
367
|
+
}
|
|
368
|
+
},
|
|
369
|
+
"b": {
|
|
370
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
371
|
+
"title": "vector 3d schema",
|
|
372
|
+
"type": "array",
|
|
373
|
+
"minItems": 3,
|
|
374
|
+
"maxItems": 3,
|
|
375
|
+
"items": {
|
|
376
|
+
"type": "number"
|
|
377
|
+
}
|
|
378
|
+
},
|
|
379
|
+
"c": {
|
|
380
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
381
|
+
"title": "vector 3d schema",
|
|
382
|
+
"type": "array",
|
|
383
|
+
"minItems": 3,
|
|
384
|
+
"maxItems": 3,
|
|
385
|
+
"items": {
|
|
386
|
+
"type": "number"
|
|
387
|
+
}
|
|
388
|
+
},
|
|
389
|
+
"alat": {
|
|
390
|
+
"description": "lattice parameter for fractional coordinates",
|
|
391
|
+
"type": "number",
|
|
392
|
+
"default": 1
|
|
393
|
+
},
|
|
394
|
+
"units": {
|
|
395
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
396
|
+
"title": "lattice vectors units enum",
|
|
397
|
+
"enum": [
|
|
398
|
+
"angstrom",
|
|
399
|
+
"bohr"
|
|
400
|
+
],
|
|
401
|
+
"default": "angstrom"
|
|
402
|
+
}
|
|
403
|
+
}
|
|
404
|
+
},
|
|
405
|
+
"type": {
|
|
406
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
407
|
+
"title": "lattice type enum",
|
|
408
|
+
"type": "string",
|
|
409
|
+
"enum": [
|
|
410
|
+
"CUB",
|
|
411
|
+
"BCC",
|
|
412
|
+
"FCC",
|
|
413
|
+
"TET",
|
|
414
|
+
"MCL",
|
|
415
|
+
"ORC",
|
|
416
|
+
"ORCC",
|
|
417
|
+
"ORCF",
|
|
418
|
+
"ORCI",
|
|
419
|
+
"HEX",
|
|
420
|
+
"BCT",
|
|
421
|
+
"TRI",
|
|
422
|
+
"MCLC",
|
|
423
|
+
"RHL"
|
|
424
|
+
],
|
|
425
|
+
"default": "TRI"
|
|
426
|
+
},
|
|
427
|
+
"units": {
|
|
428
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
429
|
+
"title": "Lattice units schema",
|
|
430
|
+
"type": "object",
|
|
431
|
+
"default": {
|
|
432
|
+
"length": "angstrom",
|
|
433
|
+
"angle": "degree"
|
|
434
|
+
},
|
|
435
|
+
"properties": {
|
|
436
|
+
"length": {
|
|
437
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
438
|
+
"title": "lattice units length enum",
|
|
439
|
+
"enum": [
|
|
440
|
+
"angstrom",
|
|
441
|
+
"bohr"
|
|
442
|
+
],
|
|
443
|
+
"default": "angstrom"
|
|
444
|
+
},
|
|
445
|
+
"angle": {
|
|
446
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
447
|
+
"title": "lattice units angle enum",
|
|
448
|
+
"enum": [
|
|
449
|
+
"degree",
|
|
450
|
+
"radian"
|
|
451
|
+
],
|
|
452
|
+
"default": "degree"
|
|
453
|
+
}
|
|
454
|
+
}
|
|
455
|
+
}
|
|
456
|
+
}
|
|
457
|
+
},
|
|
458
|
+
"derivedProperties": {
|
|
459
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
460
|
+
"title": "derived properties schema",
|
|
461
|
+
"type": "array",
|
|
462
|
+
"items": {
|
|
463
|
+
"oneOf": [
|
|
464
|
+
{
|
|
465
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
466
|
+
"title": "volume schema",
|
|
467
|
+
"type": "object",
|
|
468
|
+
"required": [
|
|
469
|
+
"value"
|
|
470
|
+
],
|
|
471
|
+
"properties": {
|
|
472
|
+
"name": {
|
|
473
|
+
"enum": [
|
|
474
|
+
"volume"
|
|
475
|
+
]
|
|
476
|
+
},
|
|
477
|
+
"units": {
|
|
478
|
+
"enum": [
|
|
479
|
+
"angstrom^3"
|
|
480
|
+
]
|
|
481
|
+
},
|
|
482
|
+
"value": {
|
|
483
|
+
"type": "number"
|
|
484
|
+
}
|
|
485
|
+
}
|
|
486
|
+
},
|
|
487
|
+
{
|
|
488
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
489
|
+
"title": "density schema",
|
|
490
|
+
"type": "object",
|
|
491
|
+
"required": [
|
|
492
|
+
"value"
|
|
493
|
+
],
|
|
494
|
+
"properties": {
|
|
495
|
+
"name": {
|
|
496
|
+
"enum": [
|
|
497
|
+
"density"
|
|
498
|
+
]
|
|
499
|
+
},
|
|
500
|
+
"units": {
|
|
501
|
+
"enum": [
|
|
502
|
+
"g/cm^3"
|
|
503
|
+
]
|
|
504
|
+
},
|
|
505
|
+
"value": {
|
|
506
|
+
"type": "number"
|
|
507
|
+
}
|
|
508
|
+
}
|
|
509
|
+
},
|
|
510
|
+
{
|
|
511
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
512
|
+
"title": "symmetry schema",
|
|
513
|
+
"type": "object",
|
|
514
|
+
"properties": {
|
|
515
|
+
"pointGroupSymbol": {
|
|
516
|
+
"description": "point group symbol in Schoenflies notation",
|
|
517
|
+
"type": "string"
|
|
518
|
+
},
|
|
519
|
+
"spaceGroupSymbol": {
|
|
520
|
+
"description": "space group symbol in Hermann–Mauguin notation",
|
|
521
|
+
"type": "string"
|
|
522
|
+
},
|
|
523
|
+
"tolerance": {
|
|
524
|
+
"type": "object",
|
|
525
|
+
"description": "tolerance used for symmetry calculation",
|
|
526
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
527
|
+
"title": "scalar schema",
|
|
528
|
+
"required": [
|
|
529
|
+
"value"
|
|
530
|
+
],
|
|
531
|
+
"properties": {
|
|
532
|
+
"units": {
|
|
533
|
+
"enum": [
|
|
534
|
+
"angstrom"
|
|
535
|
+
]
|
|
536
|
+
},
|
|
537
|
+
"value": {
|
|
538
|
+
"type": "number"
|
|
539
|
+
}
|
|
540
|
+
}
|
|
541
|
+
},
|
|
542
|
+
"name": {
|
|
543
|
+
"enum": [
|
|
544
|
+
"symmetry"
|
|
545
|
+
]
|
|
546
|
+
}
|
|
547
|
+
}
|
|
548
|
+
},
|
|
549
|
+
{
|
|
550
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
551
|
+
"title": "elemental-ratio",
|
|
552
|
+
"description": "ration of this element in the compound",
|
|
553
|
+
"type": "object",
|
|
554
|
+
"required": [
|
|
555
|
+
"value"
|
|
556
|
+
],
|
|
557
|
+
"properties": {
|
|
558
|
+
"name": {
|
|
559
|
+
"enum": [
|
|
560
|
+
"elemental_ratio"
|
|
561
|
+
]
|
|
562
|
+
},
|
|
563
|
+
"value": {
|
|
564
|
+
"type": "number",
|
|
565
|
+
"minimum": 0,
|
|
566
|
+
"maximum": 1
|
|
567
|
+
},
|
|
568
|
+
"element": {
|
|
569
|
+
"type": "string",
|
|
570
|
+
"description": "the element this ratio is for"
|
|
571
|
+
}
|
|
572
|
+
}
|
|
573
|
+
},
|
|
574
|
+
{
|
|
575
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
576
|
+
"title": "p_norm",
|
|
577
|
+
"description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
|
|
578
|
+
"type": "object",
|
|
579
|
+
"required": [
|
|
580
|
+
"value"
|
|
581
|
+
],
|
|
582
|
+
"properties": {
|
|
583
|
+
"name": {
|
|
584
|
+
"enum": [
|
|
585
|
+
"p-norm"
|
|
586
|
+
]
|
|
587
|
+
},
|
|
588
|
+
"degree": {
|
|
589
|
+
"type": "integer",
|
|
590
|
+
"description": "degree of the dimensionality of the norm"
|
|
591
|
+
},
|
|
592
|
+
"value": {
|
|
593
|
+
"type": "number"
|
|
594
|
+
}
|
|
595
|
+
}
|
|
596
|
+
},
|
|
597
|
+
{
|
|
598
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
599
|
+
"title": "InChI representation schema",
|
|
600
|
+
"type": "object",
|
|
601
|
+
"required": [
|
|
602
|
+
"value"
|
|
603
|
+
],
|
|
604
|
+
"properties": {
|
|
605
|
+
"name": {
|
|
606
|
+
"enum": [
|
|
607
|
+
"inchi"
|
|
608
|
+
]
|
|
609
|
+
},
|
|
610
|
+
"value": {
|
|
611
|
+
"type": "string"
|
|
612
|
+
}
|
|
613
|
+
}
|
|
614
|
+
},
|
|
615
|
+
{
|
|
616
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
617
|
+
"title": "InChI key representation schema",
|
|
618
|
+
"type": "object",
|
|
619
|
+
"required": [
|
|
620
|
+
"value"
|
|
621
|
+
],
|
|
622
|
+
"properties": {
|
|
623
|
+
"name": {
|
|
624
|
+
"enum": [
|
|
625
|
+
"inchi_key"
|
|
626
|
+
]
|
|
627
|
+
},
|
|
628
|
+
"value": {
|
|
629
|
+
"type": "string"
|
|
630
|
+
}
|
|
631
|
+
}
|
|
632
|
+
}
|
|
633
|
+
],
|
|
634
|
+
"discriminator": {
|
|
635
|
+
"propertyName": "name"
|
|
636
|
+
},
|
|
637
|
+
"required": [
|
|
638
|
+
"name"
|
|
639
|
+
]
|
|
640
|
+
}
|
|
641
|
+
},
|
|
642
|
+
"external": {
|
|
643
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
644
|
+
"title": "database source schema",
|
|
645
|
+
"description": "information about a database source",
|
|
646
|
+
"type": "object",
|
|
647
|
+
"required": [
|
|
648
|
+
"id",
|
|
649
|
+
"origin",
|
|
650
|
+
"source"
|
|
651
|
+
],
|
|
652
|
+
"properties": {
|
|
653
|
+
"id": {
|
|
654
|
+
"description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
|
|
655
|
+
"oneOf": [
|
|
656
|
+
{
|
|
657
|
+
"type": "string"
|
|
658
|
+
},
|
|
659
|
+
{
|
|
660
|
+
"type": "number"
|
|
661
|
+
}
|
|
662
|
+
]
|
|
663
|
+
},
|
|
664
|
+
"source": {
|
|
665
|
+
"description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
|
|
666
|
+
"type": "string",
|
|
667
|
+
"enum": [
|
|
668
|
+
"MaterialsProject",
|
|
669
|
+
"MaterialsProjectLegacy",
|
|
670
|
+
"ICSD",
|
|
671
|
+
"2dmatpedia",
|
|
672
|
+
"MaterialsVirtualLab"
|
|
673
|
+
]
|
|
674
|
+
},
|
|
675
|
+
"origin": {
|
|
676
|
+
"description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
|
|
677
|
+
"type": "boolean"
|
|
678
|
+
},
|
|
679
|
+
"data": {
|
|
680
|
+
"description": "Original response from external source.",
|
|
681
|
+
"type": "object"
|
|
682
|
+
},
|
|
683
|
+
"doi": {
|
|
684
|
+
"description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
|
|
685
|
+
"type": "string"
|
|
686
|
+
},
|
|
687
|
+
"url": {
|
|
688
|
+
"description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
|
|
689
|
+
"type": "string"
|
|
690
|
+
}
|
|
691
|
+
}
|
|
692
|
+
},
|
|
693
|
+
"src": {
|
|
694
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
695
|
+
"title": "file source schema",
|
|
696
|
+
"description": "file source with the information inside",
|
|
697
|
+
"type": "object",
|
|
698
|
+
"required": [
|
|
699
|
+
"filename",
|
|
700
|
+
"text",
|
|
701
|
+
"hash"
|
|
702
|
+
],
|
|
703
|
+
"properties": {
|
|
704
|
+
"extension": {
|
|
705
|
+
"description": "file extension",
|
|
706
|
+
"type": "string"
|
|
707
|
+
},
|
|
708
|
+
"filename": {
|
|
709
|
+
"description": "file name without extension",
|
|
710
|
+
"type": "string"
|
|
711
|
+
},
|
|
712
|
+
"text": {
|
|
713
|
+
"description": "file content as raw text",
|
|
714
|
+
"type": "string"
|
|
715
|
+
},
|
|
716
|
+
"hash": {
|
|
717
|
+
"description": "MD5 hash based on file content",
|
|
718
|
+
"type": "string"
|
|
719
|
+
}
|
|
720
|
+
}
|
|
721
|
+
},
|
|
722
|
+
"scaledHash": {
|
|
723
|
+
"description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
|
|
724
|
+
"type": "string"
|
|
725
|
+
},
|
|
726
|
+
"icsdId": {
|
|
727
|
+
"description": "Corresponding ICSD id of the material",
|
|
728
|
+
"type": "integer"
|
|
729
|
+
},
|
|
730
|
+
"isNonPeriodic": {
|
|
731
|
+
"description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
|
|
732
|
+
"type": "boolean"
|
|
733
|
+
},
|
|
734
|
+
"consistencyChecks": {
|
|
735
|
+
"type": "array",
|
|
736
|
+
"items": {
|
|
737
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
738
|
+
"title": "material consistency check schema",
|
|
739
|
+
"type": "object",
|
|
740
|
+
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
741
|
+
"required": [
|
|
742
|
+
"key",
|
|
743
|
+
"name",
|
|
744
|
+
"severity",
|
|
745
|
+
"message"
|
|
746
|
+
],
|
|
747
|
+
"properties": {
|
|
748
|
+
"name": {
|
|
749
|
+
"type": "string",
|
|
750
|
+
"enum": [
|
|
751
|
+
"default",
|
|
752
|
+
"atomsTooClose",
|
|
753
|
+
"atomsOverlap"
|
|
754
|
+
],
|
|
755
|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
756
|
+
},
|
|
757
|
+
"key": {
|
|
758
|
+
"type": "string",
|
|
759
|
+
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
760
|
+
},
|
|
761
|
+
"severity": {
|
|
762
|
+
"enum": [
|
|
763
|
+
"info",
|
|
764
|
+
"warning",
|
|
765
|
+
"error"
|
|
766
|
+
],
|
|
767
|
+
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
768
|
+
},
|
|
769
|
+
"message": {
|
|
770
|
+
"type": "string",
|
|
771
|
+
"description": "Message generated by the consistency check describing the problem."
|
|
772
|
+
}
|
|
773
|
+
}
|
|
774
|
+
}
|
|
775
|
+
},
|
|
776
|
+
"metadata": {
|
|
777
|
+
"type": "object",
|
|
778
|
+
"default": {},
|
|
779
|
+
"anyOf": [
|
|
780
|
+
{
|
|
781
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
782
|
+
"title": "material metadata boundary conditions",
|
|
783
|
+
"type": "object",
|
|
784
|
+
"properties": {
|
|
785
|
+
"boundaryConditions": {
|
|
786
|
+
"type": "object",
|
|
787
|
+
"required": [
|
|
788
|
+
"type",
|
|
789
|
+
"offset"
|
|
790
|
+
],
|
|
791
|
+
"properties": {
|
|
792
|
+
"type": {
|
|
793
|
+
"type": "string",
|
|
794
|
+
"enum": [
|
|
795
|
+
"pbc",
|
|
796
|
+
"bc1",
|
|
797
|
+
"bc2",
|
|
798
|
+
"bc3"
|
|
799
|
+
],
|
|
800
|
+
"default": "pbc",
|
|
801
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
802
|
+
},
|
|
803
|
+
"offset": {
|
|
804
|
+
"type": "number"
|
|
805
|
+
}
|
|
806
|
+
}
|
|
807
|
+
}
|
|
808
|
+
},
|
|
809
|
+
"additionalProperties": true
|
|
810
|
+
},
|
|
811
|
+
{
|
|
812
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
813
|
+
"title": "material metadata slab properties",
|
|
814
|
+
"type": "object",
|
|
815
|
+
"properties": {
|
|
816
|
+
"isSlab": {
|
|
817
|
+
"description": "Whether the material was created as a surface slab",
|
|
818
|
+
"type": "boolean"
|
|
819
|
+
},
|
|
820
|
+
"h": {
|
|
821
|
+
"description": "Miller index h used to generate the slab",
|
|
822
|
+
"type": "number"
|
|
823
|
+
},
|
|
824
|
+
"k": {
|
|
825
|
+
"description": "Miller index k used to generate the slab",
|
|
826
|
+
"type": "number"
|
|
827
|
+
},
|
|
828
|
+
"l": {
|
|
829
|
+
"description": "Miller index l used to generate the slab",
|
|
830
|
+
"type": "number"
|
|
831
|
+
},
|
|
832
|
+
"thickness": {
|
|
833
|
+
"description": "Slab thickness in number of layers",
|
|
834
|
+
"type": "number"
|
|
835
|
+
},
|
|
836
|
+
"vacuumRatio": {
|
|
837
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
838
|
+
"type": "number"
|
|
839
|
+
},
|
|
840
|
+
"vx": {
|
|
841
|
+
"description": "Termination vector component along a",
|
|
842
|
+
"type": "number"
|
|
843
|
+
},
|
|
844
|
+
"vy": {
|
|
845
|
+
"description": "Termination vector component along b",
|
|
846
|
+
"type": "number"
|
|
847
|
+
}
|
|
848
|
+
},
|
|
849
|
+
"additionalProperties": true
|
|
850
|
+
},
|
|
851
|
+
{
|
|
852
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
853
|
+
"title": "material metadata bulk properties",
|
|
854
|
+
"type": "object",
|
|
855
|
+
"properties": {
|
|
856
|
+
"bulkId": {
|
|
857
|
+
"description": "Source bulk material id used to generate the slab",
|
|
858
|
+
"type": "string"
|
|
859
|
+
}
|
|
860
|
+
},
|
|
861
|
+
"additionalProperties": true
|
|
862
|
+
}
|
|
863
|
+
],
|
|
864
|
+
"additionalProperties": true
|
|
865
|
+
}
|
|
866
|
+
}
|
|
867
|
+
},
|
|
868
|
+
"source_element": {
|
|
869
|
+
"description": "Element to partially replace (e.g. Hf).",
|
|
870
|
+
"type": "string"
|
|
871
|
+
},
|
|
872
|
+
"target_element": {
|
|
873
|
+
"description": "Replacement element (e.g. Zr).",
|
|
874
|
+
"type": "string"
|
|
875
|
+
},
|
|
876
|
+
"target_concentration": {
|
|
877
|
+
"description": "Requested fraction of source element sites to replace (0.0-1.0).",
|
|
878
|
+
"type": "number",
|
|
879
|
+
"minimum": 0,
|
|
880
|
+
"maximum": 1
|
|
881
|
+
},
|
|
882
|
+
"actual_concentration": {
|
|
883
|
+
"description": "Achievable fraction after supercell discretization and site rounding (0.0-1.0).",
|
|
884
|
+
"type": "number",
|
|
885
|
+
"minimum": 0,
|
|
886
|
+
"maximum": 1
|
|
887
|
+
},
|
|
888
|
+
"merge_components": {
|
|
889
|
+
"type": "array",
|
|
890
|
+
"items": [
|
|
891
|
+
{
|
|
892
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
893
|
+
"title": "Crystal Schema",
|
|
894
|
+
"description": "A crystal structure, referencing the base material schema",
|
|
895
|
+
"type": "object",
|
|
896
|
+
"required": [
|
|
897
|
+
"basis",
|
|
898
|
+
"lattice",
|
|
899
|
+
"metadata",
|
|
900
|
+
"name"
|
|
901
|
+
],
|
|
902
|
+
"properties": {
|
|
903
|
+
"_id": {
|
|
904
|
+
"description": "entity identity",
|
|
905
|
+
"type": "string"
|
|
906
|
+
},
|
|
907
|
+
"slug": {
|
|
908
|
+
"description": "entity slug",
|
|
909
|
+
"type": "string"
|
|
910
|
+
},
|
|
911
|
+
"systemName": {
|
|
912
|
+
"type": "string"
|
|
913
|
+
},
|
|
914
|
+
"schemaVersion": {
|
|
915
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
916
|
+
"type": "string",
|
|
917
|
+
"default": "2022.8.16"
|
|
918
|
+
},
|
|
919
|
+
"name": {
|
|
920
|
+
"description": "entity name",
|
|
921
|
+
"type": "string"
|
|
922
|
+
},
|
|
923
|
+
"isDefault": {
|
|
924
|
+
"description": "Identifies that entity is defaultable",
|
|
925
|
+
"type": "boolean",
|
|
926
|
+
"default": false
|
|
927
|
+
},
|
|
928
|
+
"formula": {
|
|
929
|
+
"description": "reduced chemical formula",
|
|
930
|
+
"type": "string"
|
|
931
|
+
},
|
|
932
|
+
"unitCellFormula": {
|
|
933
|
+
"description": "chemical formula based on the number of atoms of each element in the supercell",
|
|
934
|
+
"type": "string"
|
|
935
|
+
},
|
|
936
|
+
"basis": {
|
|
937
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
938
|
+
"title": "basis schema",
|
|
939
|
+
"type": "object",
|
|
940
|
+
"required": [
|
|
941
|
+
"elements",
|
|
942
|
+
"coordinates"
|
|
943
|
+
],
|
|
944
|
+
"properties": {
|
|
945
|
+
"elements": {
|
|
946
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
947
|
+
"title": "atomic elements schema",
|
|
948
|
+
"description": "atomic elements schema",
|
|
949
|
+
"type": "array",
|
|
950
|
+
"items": {
|
|
951
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
952
|
+
"title": "atomic element schema",
|
|
953
|
+
"description": "chemical element of an atom according to the periodic table",
|
|
954
|
+
"type": "object",
|
|
955
|
+
"required": [
|
|
956
|
+
"id",
|
|
957
|
+
"value"
|
|
958
|
+
],
|
|
959
|
+
"properties": {
|
|
960
|
+
"value": {
|
|
961
|
+
"description": "All elements, including extra elements",
|
|
962
|
+
"anyOf": [
|
|
963
|
+
{
|
|
964
|
+
"enum": [
|
|
965
|
+
"H",
|
|
966
|
+
"He",
|
|
967
|
+
"Li",
|
|
968
|
+
"Be",
|
|
969
|
+
"B",
|
|
970
|
+
"C",
|
|
971
|
+
"N",
|
|
972
|
+
"O",
|
|
973
|
+
"F",
|
|
974
|
+
"Ne",
|
|
975
|
+
"Na",
|
|
976
|
+
"Mg",
|
|
977
|
+
"Al",
|
|
978
|
+
"Si",
|
|
979
|
+
"P",
|
|
980
|
+
"S",
|
|
981
|
+
"Cl",
|
|
982
|
+
"Ar",
|
|
983
|
+
"K",
|
|
984
|
+
"Ca",
|
|
985
|
+
"Sc",
|
|
986
|
+
"Ti",
|
|
987
|
+
"V",
|
|
988
|
+
"Cr",
|
|
989
|
+
"Mn",
|
|
990
|
+
"Fe",
|
|
991
|
+
"Co",
|
|
992
|
+
"Ni",
|
|
993
|
+
"Cu",
|
|
994
|
+
"Zn",
|
|
995
|
+
"Ga",
|
|
996
|
+
"Ge",
|
|
997
|
+
"As",
|
|
998
|
+
"Se",
|
|
999
|
+
"Br",
|
|
1000
|
+
"Kr",
|
|
1001
|
+
"Rb",
|
|
1002
|
+
"Sr",
|
|
1003
|
+
"Y",
|
|
1004
|
+
"Zr",
|
|
1005
|
+
"Nb",
|
|
1006
|
+
"Mo",
|
|
1007
|
+
"Tc",
|
|
1008
|
+
"Ru",
|
|
1009
|
+
"Rh",
|
|
1010
|
+
"Pd",
|
|
1011
|
+
"Ag",
|
|
1012
|
+
"Cd",
|
|
1013
|
+
"In",
|
|
1014
|
+
"Sn",
|
|
1015
|
+
"Sb",
|
|
1016
|
+
"Te",
|
|
1017
|
+
"I",
|
|
1018
|
+
"Xe",
|
|
1019
|
+
"Cs",
|
|
1020
|
+
"Ba",
|
|
1021
|
+
"La",
|
|
1022
|
+
"Ce",
|
|
1023
|
+
"Pr",
|
|
1024
|
+
"Nd",
|
|
1025
|
+
"Pm",
|
|
1026
|
+
"Sm",
|
|
1027
|
+
"Eu",
|
|
1028
|
+
"Gd",
|
|
1029
|
+
"Tb",
|
|
1030
|
+
"Dy",
|
|
1031
|
+
"Ho",
|
|
1032
|
+
"Er",
|
|
1033
|
+
"Tm",
|
|
1034
|
+
"Yb",
|
|
1035
|
+
"Lu",
|
|
1036
|
+
"Hf",
|
|
1037
|
+
"Ta",
|
|
1038
|
+
"W",
|
|
1039
|
+
"Re",
|
|
1040
|
+
"Os",
|
|
1041
|
+
"Ir",
|
|
1042
|
+
"Pt",
|
|
1043
|
+
"Au",
|
|
1044
|
+
"Hg",
|
|
1045
|
+
"Tl",
|
|
1046
|
+
"Pb",
|
|
1047
|
+
"Bi",
|
|
1048
|
+
"Po",
|
|
1049
|
+
"At",
|
|
1050
|
+
"Rn",
|
|
1051
|
+
"Fr",
|
|
1052
|
+
"Ra",
|
|
1053
|
+
"Ac",
|
|
1054
|
+
"Th",
|
|
1055
|
+
"Pa",
|
|
1056
|
+
"U",
|
|
1057
|
+
"Np",
|
|
1058
|
+
"Pu",
|
|
1059
|
+
"Am",
|
|
1060
|
+
"Cm",
|
|
1061
|
+
"Bk",
|
|
1062
|
+
"Cf",
|
|
1063
|
+
"Es",
|
|
1064
|
+
"Fm",
|
|
1065
|
+
"Md",
|
|
1066
|
+
"No",
|
|
1067
|
+
"Lr",
|
|
1068
|
+
"Rf",
|
|
1069
|
+
"Db",
|
|
1070
|
+
"Sg",
|
|
1071
|
+
"Bh",
|
|
1072
|
+
"Hs",
|
|
1073
|
+
"Mt",
|
|
1074
|
+
"Ds",
|
|
1075
|
+
"Rg",
|
|
1076
|
+
"Cn",
|
|
1077
|
+
"Nh",
|
|
1078
|
+
"Fl",
|
|
1079
|
+
"Mc",
|
|
1080
|
+
"Lv",
|
|
1081
|
+
"Ts",
|
|
1082
|
+
"Og"
|
|
1083
|
+
]
|
|
1084
|
+
},
|
|
1085
|
+
{
|
|
1086
|
+
"description": "Extra elements, used for convenience purposed",
|
|
1087
|
+
"enum": [
|
|
1088
|
+
"X",
|
|
1089
|
+
"Vac"
|
|
1090
|
+
]
|
|
1091
|
+
}
|
|
1092
|
+
],
|
|
1093
|
+
"type": "string"
|
|
1094
|
+
},
|
|
1095
|
+
"id": {
|
|
1096
|
+
"description": "integer id of this entry",
|
|
1097
|
+
"type": "integer"
|
|
1098
|
+
}
|
|
1099
|
+
}
|
|
1100
|
+
}
|
|
1101
|
+
},
|
|
1102
|
+
"coordinates": {
|
|
1103
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1104
|
+
"title": "atomic coordinates schema",
|
|
1105
|
+
"description": "atomic coordinates schema",
|
|
1106
|
+
"type": "array",
|
|
1107
|
+
"items": {
|
|
1108
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1109
|
+
"title": "atomic coordinate schema",
|
|
1110
|
+
"description": "coordinate of an atom",
|
|
1111
|
+
"type": "object",
|
|
1112
|
+
"required": [
|
|
1113
|
+
"id",
|
|
1114
|
+
"value"
|
|
1115
|
+
],
|
|
1116
|
+
"properties": {
|
|
1117
|
+
"value": {
|
|
1118
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1119
|
+
"title": "coordinate 3d schema",
|
|
1120
|
+
"type": "array",
|
|
1121
|
+
"minItems": 3,
|
|
1122
|
+
"maxItems": 3,
|
|
1123
|
+
"description": "value of this entry",
|
|
1124
|
+
"items": {
|
|
1125
|
+
"type": "number"
|
|
1126
|
+
}
|
|
1127
|
+
},
|
|
1128
|
+
"id": {
|
|
1129
|
+
"description": "integer id of this entry",
|
|
1130
|
+
"type": "integer"
|
|
1131
|
+
}
|
|
1132
|
+
}
|
|
1133
|
+
}
|
|
1134
|
+
},
|
|
1135
|
+
"units": {
|
|
1136
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1137
|
+
"title": "basis units enum",
|
|
1138
|
+
"enum": [
|
|
1139
|
+
"crystal",
|
|
1140
|
+
"cartesian"
|
|
1141
|
+
],
|
|
1142
|
+
"default": "crystal"
|
|
1143
|
+
},
|
|
1144
|
+
"labels": {
|
|
1145
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1146
|
+
"title": "atomic labels schema",
|
|
1147
|
+
"description": "atomic labels schema",
|
|
1148
|
+
"type": "array",
|
|
1149
|
+
"items": {
|
|
1150
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1151
|
+
"title": "atomic label schema",
|
|
1152
|
+
"description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
|
|
1153
|
+
"type": "object",
|
|
1154
|
+
"required": [
|
|
1155
|
+
"id",
|
|
1156
|
+
"value"
|
|
1157
|
+
],
|
|
1158
|
+
"properties": {
|
|
1159
|
+
"value": {
|
|
1160
|
+
"anyOf": [
|
|
1161
|
+
{
|
|
1162
|
+
"type": [
|
|
1163
|
+
"integer",
|
|
1164
|
+
"string",
|
|
1165
|
+
"number"
|
|
1166
|
+
]
|
|
1167
|
+
},
|
|
1168
|
+
{
|
|
1169
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1170
|
+
"title": "integer positive single digit",
|
|
1171
|
+
"type": "integer",
|
|
1172
|
+
"minimum": 1,
|
|
1173
|
+
"maximum": 9
|
|
1174
|
+
}
|
|
1175
|
+
],
|
|
1176
|
+
"description": "value of this entry"
|
|
1177
|
+
},
|
|
1178
|
+
"id": {
|
|
1179
|
+
"description": "integer id of this entry",
|
|
1180
|
+
"type": "integer"
|
|
1181
|
+
}
|
|
1182
|
+
}
|
|
1183
|
+
}
|
|
1184
|
+
}
|
|
1185
|
+
}
|
|
1186
|
+
},
|
|
1187
|
+
"lattice": {
|
|
1188
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1189
|
+
"title": "lattice schema",
|
|
1190
|
+
"type": "object",
|
|
1191
|
+
"required": [
|
|
1192
|
+
"a",
|
|
1193
|
+
"b",
|
|
1194
|
+
"c",
|
|
1195
|
+
"alpha",
|
|
1196
|
+
"beta",
|
|
1197
|
+
"gamma"
|
|
1198
|
+
],
|
|
1199
|
+
"properties": {
|
|
1200
|
+
"a": {
|
|
1201
|
+
"description": "length of the first lattice vector",
|
|
1202
|
+
"type": "number"
|
|
1203
|
+
},
|
|
1204
|
+
"b": {
|
|
1205
|
+
"description": "length of the second lattice vector",
|
|
1206
|
+
"type": "number"
|
|
1207
|
+
},
|
|
1208
|
+
"c": {
|
|
1209
|
+
"description": "length of the third lattice vector",
|
|
1210
|
+
"type": "number"
|
|
1211
|
+
},
|
|
1212
|
+
"alpha": {
|
|
1213
|
+
"description": "angle between first and second lattice vector",
|
|
1214
|
+
"type": "number"
|
|
1215
|
+
},
|
|
1216
|
+
"beta": {
|
|
1217
|
+
"description": "angle between second and third lattice vector",
|
|
1218
|
+
"type": "number"
|
|
1219
|
+
},
|
|
1220
|
+
"gamma": {
|
|
1221
|
+
"description": "angle between first and third lattice vector",
|
|
1222
|
+
"type": "number"
|
|
1223
|
+
},
|
|
1224
|
+
"vectors": {
|
|
1225
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1226
|
+
"title": "lattice vectors schema",
|
|
1227
|
+
"type": "object",
|
|
1228
|
+
"required": [
|
|
1229
|
+
"a",
|
|
1230
|
+
"b",
|
|
1231
|
+
"c"
|
|
1232
|
+
],
|
|
1233
|
+
"properties": {
|
|
1234
|
+
"a": {
|
|
1235
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1236
|
+
"title": "vector 3d schema",
|
|
1237
|
+
"type": "array",
|
|
1238
|
+
"minItems": 3,
|
|
1239
|
+
"maxItems": 3,
|
|
1240
|
+
"items": {
|
|
1241
|
+
"type": "number"
|
|
1242
|
+
}
|
|
1243
|
+
},
|
|
1244
|
+
"b": {
|
|
1245
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1246
|
+
"title": "vector 3d schema",
|
|
1247
|
+
"type": "array",
|
|
1248
|
+
"minItems": 3,
|
|
1249
|
+
"maxItems": 3,
|
|
1250
|
+
"items": {
|
|
1251
|
+
"type": "number"
|
|
1252
|
+
}
|
|
1253
|
+
},
|
|
1254
|
+
"c": {
|
|
1255
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1256
|
+
"title": "vector 3d schema",
|
|
1257
|
+
"type": "array",
|
|
1258
|
+
"minItems": 3,
|
|
1259
|
+
"maxItems": 3,
|
|
1260
|
+
"items": {
|
|
1261
|
+
"type": "number"
|
|
1262
|
+
}
|
|
1263
|
+
},
|
|
1264
|
+
"alat": {
|
|
1265
|
+
"description": "lattice parameter for fractional coordinates",
|
|
1266
|
+
"type": "number",
|
|
1267
|
+
"default": 1
|
|
1268
|
+
},
|
|
1269
|
+
"units": {
|
|
1270
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1271
|
+
"title": "lattice vectors units enum",
|
|
1272
|
+
"enum": [
|
|
1273
|
+
"angstrom",
|
|
1274
|
+
"bohr"
|
|
1275
|
+
],
|
|
1276
|
+
"default": "angstrom"
|
|
1277
|
+
}
|
|
1278
|
+
}
|
|
1279
|
+
},
|
|
1280
|
+
"type": {
|
|
1281
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1282
|
+
"title": "lattice type enum",
|
|
1283
|
+
"type": "string",
|
|
1284
|
+
"enum": [
|
|
1285
|
+
"CUB",
|
|
1286
|
+
"BCC",
|
|
1287
|
+
"FCC",
|
|
1288
|
+
"TET",
|
|
1289
|
+
"MCL",
|
|
1290
|
+
"ORC",
|
|
1291
|
+
"ORCC",
|
|
1292
|
+
"ORCF",
|
|
1293
|
+
"ORCI",
|
|
1294
|
+
"HEX",
|
|
1295
|
+
"BCT",
|
|
1296
|
+
"TRI",
|
|
1297
|
+
"MCLC",
|
|
1298
|
+
"RHL"
|
|
1299
|
+
],
|
|
1300
|
+
"default": "TRI"
|
|
1301
|
+
},
|
|
1302
|
+
"units": {
|
|
1303
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1304
|
+
"title": "Lattice units schema",
|
|
1305
|
+
"type": "object",
|
|
1306
|
+
"default": {
|
|
1307
|
+
"length": "angstrom",
|
|
1308
|
+
"angle": "degree"
|
|
1309
|
+
},
|
|
1310
|
+
"properties": {
|
|
1311
|
+
"length": {
|
|
1312
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1313
|
+
"title": "lattice units length enum",
|
|
1314
|
+
"enum": [
|
|
1315
|
+
"angstrom",
|
|
1316
|
+
"bohr"
|
|
1317
|
+
],
|
|
1318
|
+
"default": "angstrom"
|
|
1319
|
+
},
|
|
1320
|
+
"angle": {
|
|
1321
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1322
|
+
"title": "lattice units angle enum",
|
|
1323
|
+
"enum": [
|
|
1324
|
+
"degree",
|
|
1325
|
+
"radian"
|
|
1326
|
+
],
|
|
1327
|
+
"default": "degree"
|
|
1328
|
+
}
|
|
1329
|
+
}
|
|
1330
|
+
}
|
|
1331
|
+
}
|
|
1332
|
+
},
|
|
1333
|
+
"derivedProperties": {
|
|
1334
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1335
|
+
"title": "derived properties schema",
|
|
1336
|
+
"type": "array",
|
|
1337
|
+
"items": {
|
|
1338
|
+
"oneOf": [
|
|
1339
|
+
{
|
|
1340
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1341
|
+
"title": "volume schema",
|
|
1342
|
+
"type": "object",
|
|
1343
|
+
"required": [
|
|
1344
|
+
"value"
|
|
1345
|
+
],
|
|
1346
|
+
"properties": {
|
|
1347
|
+
"name": {
|
|
1348
|
+
"enum": [
|
|
1349
|
+
"volume"
|
|
1350
|
+
]
|
|
1351
|
+
},
|
|
1352
|
+
"units": {
|
|
1353
|
+
"enum": [
|
|
1354
|
+
"angstrom^3"
|
|
1355
|
+
]
|
|
1356
|
+
},
|
|
1357
|
+
"value": {
|
|
1358
|
+
"type": "number"
|
|
1359
|
+
}
|
|
1360
|
+
}
|
|
1361
|
+
},
|
|
1362
|
+
{
|
|
1363
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1364
|
+
"title": "density schema",
|
|
1365
|
+
"type": "object",
|
|
1366
|
+
"required": [
|
|
1367
|
+
"value"
|
|
1368
|
+
],
|
|
1369
|
+
"properties": {
|
|
1370
|
+
"name": {
|
|
1371
|
+
"enum": [
|
|
1372
|
+
"density"
|
|
1373
|
+
]
|
|
1374
|
+
},
|
|
1375
|
+
"units": {
|
|
1376
|
+
"enum": [
|
|
1377
|
+
"g/cm^3"
|
|
1378
|
+
]
|
|
1379
|
+
},
|
|
1380
|
+
"value": {
|
|
1381
|
+
"type": "number"
|
|
1382
|
+
}
|
|
1383
|
+
}
|
|
1384
|
+
},
|
|
1385
|
+
{
|
|
1386
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1387
|
+
"title": "symmetry schema",
|
|
1388
|
+
"type": "object",
|
|
1389
|
+
"properties": {
|
|
1390
|
+
"pointGroupSymbol": {
|
|
1391
|
+
"description": "point group symbol in Schoenflies notation",
|
|
1392
|
+
"type": "string"
|
|
1393
|
+
},
|
|
1394
|
+
"spaceGroupSymbol": {
|
|
1395
|
+
"description": "space group symbol in Hermann–Mauguin notation",
|
|
1396
|
+
"type": "string"
|
|
1397
|
+
},
|
|
1398
|
+
"tolerance": {
|
|
1399
|
+
"type": "object",
|
|
1400
|
+
"description": "tolerance used for symmetry calculation",
|
|
1401
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1402
|
+
"title": "scalar schema",
|
|
1403
|
+
"required": [
|
|
1404
|
+
"value"
|
|
1405
|
+
],
|
|
1406
|
+
"properties": {
|
|
1407
|
+
"units": {
|
|
1408
|
+
"enum": [
|
|
1409
|
+
"angstrom"
|
|
1410
|
+
]
|
|
1411
|
+
},
|
|
1412
|
+
"value": {
|
|
1413
|
+
"type": "number"
|
|
1414
|
+
}
|
|
1415
|
+
}
|
|
1416
|
+
},
|
|
1417
|
+
"name": {
|
|
1418
|
+
"enum": [
|
|
1419
|
+
"symmetry"
|
|
1420
|
+
]
|
|
1421
|
+
}
|
|
1422
|
+
}
|
|
1423
|
+
},
|
|
1424
|
+
{
|
|
1425
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1426
|
+
"title": "elemental-ratio",
|
|
1427
|
+
"description": "ration of this element in the compound",
|
|
1428
|
+
"type": "object",
|
|
1429
|
+
"required": [
|
|
1430
|
+
"value"
|
|
1431
|
+
],
|
|
1432
|
+
"properties": {
|
|
1433
|
+
"name": {
|
|
1434
|
+
"enum": [
|
|
1435
|
+
"elemental_ratio"
|
|
1436
|
+
]
|
|
1437
|
+
},
|
|
1438
|
+
"value": {
|
|
1439
|
+
"type": "number",
|
|
1440
|
+
"minimum": 0,
|
|
1441
|
+
"maximum": 1
|
|
1442
|
+
},
|
|
1443
|
+
"element": {
|
|
1444
|
+
"type": "string",
|
|
1445
|
+
"description": "the element this ratio is for"
|
|
1446
|
+
}
|
|
1447
|
+
}
|
|
1448
|
+
},
|
|
1449
|
+
{
|
|
1450
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1451
|
+
"title": "p_norm",
|
|
1452
|
+
"description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
|
|
1453
|
+
"type": "object",
|
|
1454
|
+
"required": [
|
|
1455
|
+
"value"
|
|
1456
|
+
],
|
|
1457
|
+
"properties": {
|
|
1458
|
+
"name": {
|
|
1459
|
+
"enum": [
|
|
1460
|
+
"p-norm"
|
|
1461
|
+
]
|
|
1462
|
+
},
|
|
1463
|
+
"degree": {
|
|
1464
|
+
"type": "integer",
|
|
1465
|
+
"description": "degree of the dimensionality of the norm"
|
|
1466
|
+
},
|
|
1467
|
+
"value": {
|
|
1468
|
+
"type": "number"
|
|
1469
|
+
}
|
|
1470
|
+
}
|
|
1471
|
+
},
|
|
1472
|
+
{
|
|
1473
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1474
|
+
"title": "InChI representation schema",
|
|
1475
|
+
"type": "object",
|
|
1476
|
+
"required": [
|
|
1477
|
+
"value"
|
|
1478
|
+
],
|
|
1479
|
+
"properties": {
|
|
1480
|
+
"name": {
|
|
1481
|
+
"enum": [
|
|
1482
|
+
"inchi"
|
|
1483
|
+
]
|
|
1484
|
+
},
|
|
1485
|
+
"value": {
|
|
1486
|
+
"type": "string"
|
|
1487
|
+
}
|
|
1488
|
+
}
|
|
1489
|
+
},
|
|
1490
|
+
{
|
|
1491
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1492
|
+
"title": "InChI key representation schema",
|
|
1493
|
+
"type": "object",
|
|
1494
|
+
"required": [
|
|
1495
|
+
"value"
|
|
1496
|
+
],
|
|
1497
|
+
"properties": {
|
|
1498
|
+
"name": {
|
|
1499
|
+
"enum": [
|
|
1500
|
+
"inchi_key"
|
|
1501
|
+
]
|
|
1502
|
+
},
|
|
1503
|
+
"value": {
|
|
1504
|
+
"type": "string"
|
|
1505
|
+
}
|
|
1506
|
+
}
|
|
1507
|
+
}
|
|
1508
|
+
],
|
|
1509
|
+
"discriminator": {
|
|
1510
|
+
"propertyName": "name"
|
|
1511
|
+
},
|
|
1512
|
+
"required": [
|
|
1513
|
+
"name"
|
|
1514
|
+
]
|
|
1515
|
+
}
|
|
1516
|
+
},
|
|
1517
|
+
"external": {
|
|
1518
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1519
|
+
"title": "database source schema",
|
|
1520
|
+
"description": "information about a database source",
|
|
1521
|
+
"type": "object",
|
|
1522
|
+
"required": [
|
|
1523
|
+
"id",
|
|
1524
|
+
"origin",
|
|
1525
|
+
"source"
|
|
1526
|
+
],
|
|
1527
|
+
"properties": {
|
|
1528
|
+
"id": {
|
|
1529
|
+
"description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
|
|
1530
|
+
"oneOf": [
|
|
1531
|
+
{
|
|
1532
|
+
"type": "string"
|
|
1533
|
+
},
|
|
1534
|
+
{
|
|
1535
|
+
"type": "number"
|
|
1536
|
+
}
|
|
1537
|
+
]
|
|
1538
|
+
},
|
|
1539
|
+
"source": {
|
|
1540
|
+
"description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
|
|
1541
|
+
"type": "string",
|
|
1542
|
+
"enum": [
|
|
1543
|
+
"MaterialsProject",
|
|
1544
|
+
"MaterialsProjectLegacy",
|
|
1545
|
+
"ICSD",
|
|
1546
|
+
"2dmatpedia",
|
|
1547
|
+
"MaterialsVirtualLab"
|
|
1548
|
+
]
|
|
1549
|
+
},
|
|
1550
|
+
"origin": {
|
|
1551
|
+
"description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
|
|
1552
|
+
"type": "boolean"
|
|
1553
|
+
},
|
|
1554
|
+
"data": {
|
|
1555
|
+
"description": "Original response from external source.",
|
|
1556
|
+
"type": "object"
|
|
1557
|
+
},
|
|
1558
|
+
"doi": {
|
|
1559
|
+
"description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
|
|
1560
|
+
"type": "string"
|
|
1561
|
+
},
|
|
1562
|
+
"url": {
|
|
1563
|
+
"description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
|
|
1564
|
+
"type": "string"
|
|
1565
|
+
}
|
|
1566
|
+
}
|
|
1567
|
+
},
|
|
1568
|
+
"src": {
|
|
1569
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1570
|
+
"title": "file source schema",
|
|
1571
|
+
"description": "file source with the information inside",
|
|
1572
|
+
"type": "object",
|
|
1573
|
+
"required": [
|
|
1574
|
+
"filename",
|
|
1575
|
+
"text",
|
|
1576
|
+
"hash"
|
|
1577
|
+
],
|
|
1578
|
+
"properties": {
|
|
1579
|
+
"extension": {
|
|
1580
|
+
"description": "file extension",
|
|
1581
|
+
"type": "string"
|
|
1582
|
+
},
|
|
1583
|
+
"filename": {
|
|
1584
|
+
"description": "file name without extension",
|
|
1585
|
+
"type": "string"
|
|
1586
|
+
},
|
|
1587
|
+
"text": {
|
|
1588
|
+
"description": "file content as raw text",
|
|
1589
|
+
"type": "string"
|
|
1590
|
+
},
|
|
1591
|
+
"hash": {
|
|
1592
|
+
"description": "MD5 hash based on file content",
|
|
1593
|
+
"type": "string"
|
|
1594
|
+
}
|
|
1595
|
+
}
|
|
1596
|
+
},
|
|
1597
|
+
"scaledHash": {
|
|
1598
|
+
"description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
|
|
1599
|
+
"type": "string"
|
|
1600
|
+
},
|
|
1601
|
+
"icsdId": {
|
|
1602
|
+
"description": "Corresponding ICSD id of the material",
|
|
1603
|
+
"type": "integer"
|
|
1604
|
+
},
|
|
1605
|
+
"isNonPeriodic": {
|
|
1606
|
+
"description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
|
|
1607
|
+
"type": "boolean"
|
|
1608
|
+
},
|
|
1609
|
+
"consistencyChecks": {
|
|
1610
|
+
"type": "array",
|
|
1611
|
+
"items": {
|
|
1612
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1613
|
+
"title": "material consistency check schema",
|
|
1614
|
+
"type": "object",
|
|
1615
|
+
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
1616
|
+
"required": [
|
|
1617
|
+
"key",
|
|
1618
|
+
"name",
|
|
1619
|
+
"severity",
|
|
1620
|
+
"message"
|
|
1621
|
+
],
|
|
1622
|
+
"properties": {
|
|
1623
|
+
"name": {
|
|
1624
|
+
"type": "string",
|
|
1625
|
+
"enum": [
|
|
1626
|
+
"default",
|
|
1627
|
+
"atomsTooClose",
|
|
1628
|
+
"atomsOverlap"
|
|
1629
|
+
],
|
|
1630
|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
1631
|
+
},
|
|
1632
|
+
"key": {
|
|
1633
|
+
"type": "string",
|
|
1634
|
+
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
1635
|
+
},
|
|
1636
|
+
"severity": {
|
|
1637
|
+
"enum": [
|
|
1638
|
+
"info",
|
|
1639
|
+
"warning",
|
|
1640
|
+
"error"
|
|
1641
|
+
],
|
|
1642
|
+
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
1643
|
+
},
|
|
1644
|
+
"message": {
|
|
1645
|
+
"type": "string",
|
|
1646
|
+
"description": "Message generated by the consistency check describing the problem."
|
|
1647
|
+
}
|
|
1648
|
+
}
|
|
1649
|
+
}
|
|
1650
|
+
},
|
|
1651
|
+
"metadata": {
|
|
1652
|
+
"type": "object",
|
|
1653
|
+
"default": {},
|
|
1654
|
+
"anyOf": [
|
|
1655
|
+
{
|
|
1656
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1657
|
+
"title": "material metadata boundary conditions",
|
|
1658
|
+
"type": "object",
|
|
1659
|
+
"properties": {
|
|
1660
|
+
"boundaryConditions": {
|
|
1661
|
+
"type": "object",
|
|
1662
|
+
"required": [
|
|
1663
|
+
"type",
|
|
1664
|
+
"offset"
|
|
1665
|
+
],
|
|
1666
|
+
"properties": {
|
|
1667
|
+
"type": {
|
|
1668
|
+
"type": "string",
|
|
1669
|
+
"enum": [
|
|
1670
|
+
"pbc",
|
|
1671
|
+
"bc1",
|
|
1672
|
+
"bc2",
|
|
1673
|
+
"bc3"
|
|
1674
|
+
],
|
|
1675
|
+
"default": "pbc",
|
|
1676
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
1677
|
+
},
|
|
1678
|
+
"offset": {
|
|
1679
|
+
"type": "number"
|
|
1680
|
+
}
|
|
1681
|
+
}
|
|
1682
|
+
}
|
|
1683
|
+
},
|
|
1684
|
+
"additionalProperties": true
|
|
1685
|
+
},
|
|
1686
|
+
{
|
|
1687
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1688
|
+
"title": "material metadata slab properties",
|
|
1689
|
+
"type": "object",
|
|
1690
|
+
"properties": {
|
|
1691
|
+
"isSlab": {
|
|
1692
|
+
"description": "Whether the material was created as a surface slab",
|
|
1693
|
+
"type": "boolean"
|
|
1694
|
+
},
|
|
1695
|
+
"h": {
|
|
1696
|
+
"description": "Miller index h used to generate the slab",
|
|
1697
|
+
"type": "number"
|
|
1698
|
+
},
|
|
1699
|
+
"k": {
|
|
1700
|
+
"description": "Miller index k used to generate the slab",
|
|
1701
|
+
"type": "number"
|
|
1702
|
+
},
|
|
1703
|
+
"l": {
|
|
1704
|
+
"description": "Miller index l used to generate the slab",
|
|
1705
|
+
"type": "number"
|
|
1706
|
+
},
|
|
1707
|
+
"thickness": {
|
|
1708
|
+
"description": "Slab thickness in number of layers",
|
|
1709
|
+
"type": "number"
|
|
1710
|
+
},
|
|
1711
|
+
"vacuumRatio": {
|
|
1712
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
1713
|
+
"type": "number"
|
|
1714
|
+
},
|
|
1715
|
+
"vx": {
|
|
1716
|
+
"description": "Termination vector component along a",
|
|
1717
|
+
"type": "number"
|
|
1718
|
+
},
|
|
1719
|
+
"vy": {
|
|
1720
|
+
"description": "Termination vector component along b",
|
|
1721
|
+
"type": "number"
|
|
1722
|
+
}
|
|
1723
|
+
},
|
|
1724
|
+
"additionalProperties": true
|
|
1725
|
+
},
|
|
1726
|
+
{
|
|
1727
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1728
|
+
"title": "material metadata bulk properties",
|
|
1729
|
+
"type": "object",
|
|
1730
|
+
"properties": {
|
|
1731
|
+
"bulkId": {
|
|
1732
|
+
"description": "Source bulk material id used to generate the slab",
|
|
1733
|
+
"type": "string"
|
|
1734
|
+
}
|
|
1735
|
+
},
|
|
1736
|
+
"additionalProperties": true
|
|
1737
|
+
}
|
|
1738
|
+
],
|
|
1739
|
+
"additionalProperties": true
|
|
1740
|
+
}
|
|
1741
|
+
}
|
|
1742
|
+
},
|
|
1743
|
+
{
|
|
1744
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1745
|
+
"title": "Point Defect Site Schema",
|
|
1746
|
+
"description": "A crystal site with defect information (atom or vacancy) for point defects",
|
|
1747
|
+
"type": "object",
|
|
1748
|
+
"required": [
|
|
1749
|
+
"coordinate",
|
|
1750
|
+
"crystal",
|
|
1751
|
+
"element"
|
|
1752
|
+
],
|
|
1753
|
+
"properties": {
|
|
1754
|
+
"crystal": {
|
|
1755
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1756
|
+
"title": "Crystal Schema",
|
|
1757
|
+
"description": "A crystal structure, referencing the base material schema",
|
|
1758
|
+
"type": "object",
|
|
1759
|
+
"required": [
|
|
1760
|
+
"basis",
|
|
1761
|
+
"lattice",
|
|
1762
|
+
"metadata",
|
|
1763
|
+
"name"
|
|
1764
|
+
],
|
|
1765
|
+
"properties": {
|
|
1766
|
+
"_id": {
|
|
1767
|
+
"description": "entity identity",
|
|
1768
|
+
"type": "string"
|
|
1769
|
+
},
|
|
1770
|
+
"slug": {
|
|
1771
|
+
"description": "entity slug",
|
|
1772
|
+
"type": "string"
|
|
1773
|
+
},
|
|
1774
|
+
"systemName": {
|
|
1775
|
+
"type": "string"
|
|
1776
|
+
},
|
|
1777
|
+
"schemaVersion": {
|
|
1778
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
1779
|
+
"type": "string",
|
|
1780
|
+
"default": "2022.8.16"
|
|
1781
|
+
},
|
|
1782
|
+
"name": {
|
|
1783
|
+
"description": "entity name",
|
|
1784
|
+
"type": "string"
|
|
1785
|
+
},
|
|
1786
|
+
"isDefault": {
|
|
1787
|
+
"description": "Identifies that entity is defaultable",
|
|
1788
|
+
"type": "boolean",
|
|
1789
|
+
"default": false
|
|
1790
|
+
},
|
|
1791
|
+
"formula": {
|
|
1792
|
+
"description": "reduced chemical formula",
|
|
1793
|
+
"type": "string"
|
|
1794
|
+
},
|
|
1795
|
+
"unitCellFormula": {
|
|
1796
|
+
"description": "chemical formula based on the number of atoms of each element in the supercell",
|
|
1797
|
+
"type": "string"
|
|
1798
|
+
},
|
|
1799
|
+
"basis": {
|
|
1800
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1801
|
+
"title": "basis schema",
|
|
1802
|
+
"type": "object",
|
|
1803
|
+
"required": [
|
|
1804
|
+
"elements",
|
|
1805
|
+
"coordinates"
|
|
1806
|
+
],
|
|
1807
|
+
"properties": {
|
|
1808
|
+
"elements": {
|
|
1809
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1810
|
+
"title": "atomic elements schema",
|
|
1811
|
+
"description": "atomic elements schema",
|
|
1812
|
+
"type": "array",
|
|
1813
|
+
"items": {
|
|
1814
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1815
|
+
"title": "atomic element schema",
|
|
1816
|
+
"description": "chemical element of an atom according to the periodic table",
|
|
1817
|
+
"type": "object",
|
|
1818
|
+
"required": [
|
|
1819
|
+
"id",
|
|
1820
|
+
"value"
|
|
1821
|
+
],
|
|
1822
|
+
"properties": {
|
|
1823
|
+
"value": {
|
|
1824
|
+
"description": "All elements, including extra elements",
|
|
1825
|
+
"anyOf": [
|
|
1826
|
+
{
|
|
1827
|
+
"enum": [
|
|
1828
|
+
"H",
|
|
1829
|
+
"He",
|
|
1830
|
+
"Li",
|
|
1831
|
+
"Be",
|
|
1832
|
+
"B",
|
|
1833
|
+
"C",
|
|
1834
|
+
"N",
|
|
1835
|
+
"O",
|
|
1836
|
+
"F",
|
|
1837
|
+
"Ne",
|
|
1838
|
+
"Na",
|
|
1839
|
+
"Mg",
|
|
1840
|
+
"Al",
|
|
1841
|
+
"Si",
|
|
1842
|
+
"P",
|
|
1843
|
+
"S",
|
|
1844
|
+
"Cl",
|
|
1845
|
+
"Ar",
|
|
1846
|
+
"K",
|
|
1847
|
+
"Ca",
|
|
1848
|
+
"Sc",
|
|
1849
|
+
"Ti",
|
|
1850
|
+
"V",
|
|
1851
|
+
"Cr",
|
|
1852
|
+
"Mn",
|
|
1853
|
+
"Fe",
|
|
1854
|
+
"Co",
|
|
1855
|
+
"Ni",
|
|
1856
|
+
"Cu",
|
|
1857
|
+
"Zn",
|
|
1858
|
+
"Ga",
|
|
1859
|
+
"Ge",
|
|
1860
|
+
"As",
|
|
1861
|
+
"Se",
|
|
1862
|
+
"Br",
|
|
1863
|
+
"Kr",
|
|
1864
|
+
"Rb",
|
|
1865
|
+
"Sr",
|
|
1866
|
+
"Y",
|
|
1867
|
+
"Zr",
|
|
1868
|
+
"Nb",
|
|
1869
|
+
"Mo",
|
|
1870
|
+
"Tc",
|
|
1871
|
+
"Ru",
|
|
1872
|
+
"Rh",
|
|
1873
|
+
"Pd",
|
|
1874
|
+
"Ag",
|
|
1875
|
+
"Cd",
|
|
1876
|
+
"In",
|
|
1877
|
+
"Sn",
|
|
1878
|
+
"Sb",
|
|
1879
|
+
"Te",
|
|
1880
|
+
"I",
|
|
1881
|
+
"Xe",
|
|
1882
|
+
"Cs",
|
|
1883
|
+
"Ba",
|
|
1884
|
+
"La",
|
|
1885
|
+
"Ce",
|
|
1886
|
+
"Pr",
|
|
1887
|
+
"Nd",
|
|
1888
|
+
"Pm",
|
|
1889
|
+
"Sm",
|
|
1890
|
+
"Eu",
|
|
1891
|
+
"Gd",
|
|
1892
|
+
"Tb",
|
|
1893
|
+
"Dy",
|
|
1894
|
+
"Ho",
|
|
1895
|
+
"Er",
|
|
1896
|
+
"Tm",
|
|
1897
|
+
"Yb",
|
|
1898
|
+
"Lu",
|
|
1899
|
+
"Hf",
|
|
1900
|
+
"Ta",
|
|
1901
|
+
"W",
|
|
1902
|
+
"Re",
|
|
1903
|
+
"Os",
|
|
1904
|
+
"Ir",
|
|
1905
|
+
"Pt",
|
|
1906
|
+
"Au",
|
|
1907
|
+
"Hg",
|
|
1908
|
+
"Tl",
|
|
1909
|
+
"Pb",
|
|
1910
|
+
"Bi",
|
|
1911
|
+
"Po",
|
|
1912
|
+
"At",
|
|
1913
|
+
"Rn",
|
|
1914
|
+
"Fr",
|
|
1915
|
+
"Ra",
|
|
1916
|
+
"Ac",
|
|
1917
|
+
"Th",
|
|
1918
|
+
"Pa",
|
|
1919
|
+
"U",
|
|
1920
|
+
"Np",
|
|
1921
|
+
"Pu",
|
|
1922
|
+
"Am",
|
|
1923
|
+
"Cm",
|
|
1924
|
+
"Bk",
|
|
1925
|
+
"Cf",
|
|
1926
|
+
"Es",
|
|
1927
|
+
"Fm",
|
|
1928
|
+
"Md",
|
|
1929
|
+
"No",
|
|
1930
|
+
"Lr",
|
|
1931
|
+
"Rf",
|
|
1932
|
+
"Db",
|
|
1933
|
+
"Sg",
|
|
1934
|
+
"Bh",
|
|
1935
|
+
"Hs",
|
|
1936
|
+
"Mt",
|
|
1937
|
+
"Ds",
|
|
1938
|
+
"Rg",
|
|
1939
|
+
"Cn",
|
|
1940
|
+
"Nh",
|
|
1941
|
+
"Fl",
|
|
1942
|
+
"Mc",
|
|
1943
|
+
"Lv",
|
|
1944
|
+
"Ts",
|
|
1945
|
+
"Og"
|
|
1946
|
+
]
|
|
1947
|
+
},
|
|
1948
|
+
{
|
|
1949
|
+
"description": "Extra elements, used for convenience purposed",
|
|
1950
|
+
"enum": [
|
|
1951
|
+
"X",
|
|
1952
|
+
"Vac"
|
|
1953
|
+
]
|
|
1954
|
+
}
|
|
1955
|
+
],
|
|
1956
|
+
"type": "string"
|
|
1957
|
+
},
|
|
1958
|
+
"id": {
|
|
1959
|
+
"description": "integer id of this entry",
|
|
1960
|
+
"type": "integer"
|
|
1961
|
+
}
|
|
1962
|
+
}
|
|
1963
|
+
}
|
|
1964
|
+
},
|
|
1965
|
+
"coordinates": {
|
|
1966
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1967
|
+
"title": "atomic coordinates schema",
|
|
1968
|
+
"description": "atomic coordinates schema",
|
|
1969
|
+
"type": "array",
|
|
1970
|
+
"items": {
|
|
1971
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1972
|
+
"title": "atomic coordinate schema",
|
|
1973
|
+
"description": "coordinate of an atom",
|
|
1974
|
+
"type": "object",
|
|
1975
|
+
"required": [
|
|
1976
|
+
"id",
|
|
1977
|
+
"value"
|
|
1978
|
+
],
|
|
1979
|
+
"properties": {
|
|
1980
|
+
"value": {
|
|
1981
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
1982
|
+
"title": "coordinate 3d schema",
|
|
1983
|
+
"type": "array",
|
|
1984
|
+
"minItems": 3,
|
|
1985
|
+
"maxItems": 3,
|
|
1986
|
+
"description": "value of this entry",
|
|
1987
|
+
"items": {
|
|
1988
|
+
"type": "number"
|
|
1989
|
+
}
|
|
1990
|
+
},
|
|
1991
|
+
"id": {
|
|
1992
|
+
"description": "integer id of this entry",
|
|
1993
|
+
"type": "integer"
|
|
1994
|
+
}
|
|
1995
|
+
}
|
|
1996
|
+
}
|
|
1997
|
+
},
|
|
1998
|
+
"units": {
|
|
1999
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2000
|
+
"title": "basis units enum",
|
|
2001
|
+
"enum": [
|
|
2002
|
+
"crystal",
|
|
2003
|
+
"cartesian"
|
|
2004
|
+
],
|
|
2005
|
+
"default": "crystal"
|
|
2006
|
+
},
|
|
2007
|
+
"labels": {
|
|
2008
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2009
|
+
"title": "atomic labels schema",
|
|
2010
|
+
"description": "atomic labels schema",
|
|
2011
|
+
"type": "array",
|
|
2012
|
+
"items": {
|
|
2013
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2014
|
+
"title": "atomic label schema",
|
|
2015
|
+
"description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
|
|
2016
|
+
"type": "object",
|
|
2017
|
+
"required": [
|
|
2018
|
+
"id",
|
|
2019
|
+
"value"
|
|
2020
|
+
],
|
|
2021
|
+
"properties": {
|
|
2022
|
+
"value": {
|
|
2023
|
+
"anyOf": [
|
|
2024
|
+
{
|
|
2025
|
+
"type": [
|
|
2026
|
+
"integer",
|
|
2027
|
+
"string",
|
|
2028
|
+
"number"
|
|
2029
|
+
]
|
|
2030
|
+
},
|
|
2031
|
+
{
|
|
2032
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2033
|
+
"title": "integer positive single digit",
|
|
2034
|
+
"type": "integer",
|
|
2035
|
+
"minimum": 1,
|
|
2036
|
+
"maximum": 9
|
|
2037
|
+
}
|
|
2038
|
+
],
|
|
2039
|
+
"description": "value of this entry"
|
|
2040
|
+
},
|
|
2041
|
+
"id": {
|
|
2042
|
+
"description": "integer id of this entry",
|
|
2043
|
+
"type": "integer"
|
|
2044
|
+
}
|
|
2045
|
+
}
|
|
2046
|
+
}
|
|
2047
|
+
}
|
|
2048
|
+
}
|
|
2049
|
+
},
|
|
2050
|
+
"lattice": {
|
|
2051
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2052
|
+
"title": "lattice schema",
|
|
2053
|
+
"type": "object",
|
|
2054
|
+
"required": [
|
|
2055
|
+
"a",
|
|
2056
|
+
"b",
|
|
2057
|
+
"c",
|
|
2058
|
+
"alpha",
|
|
2059
|
+
"beta",
|
|
2060
|
+
"gamma"
|
|
2061
|
+
],
|
|
2062
|
+
"properties": {
|
|
2063
|
+
"a": {
|
|
2064
|
+
"description": "length of the first lattice vector",
|
|
2065
|
+
"type": "number"
|
|
2066
|
+
},
|
|
2067
|
+
"b": {
|
|
2068
|
+
"description": "length of the second lattice vector",
|
|
2069
|
+
"type": "number"
|
|
2070
|
+
},
|
|
2071
|
+
"c": {
|
|
2072
|
+
"description": "length of the third lattice vector",
|
|
2073
|
+
"type": "number"
|
|
2074
|
+
},
|
|
2075
|
+
"alpha": {
|
|
2076
|
+
"description": "angle between first and second lattice vector",
|
|
2077
|
+
"type": "number"
|
|
2078
|
+
},
|
|
2079
|
+
"beta": {
|
|
2080
|
+
"description": "angle between second and third lattice vector",
|
|
2081
|
+
"type": "number"
|
|
2082
|
+
},
|
|
2083
|
+
"gamma": {
|
|
2084
|
+
"description": "angle between first and third lattice vector",
|
|
2085
|
+
"type": "number"
|
|
2086
|
+
},
|
|
2087
|
+
"vectors": {
|
|
2088
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2089
|
+
"title": "lattice vectors schema",
|
|
2090
|
+
"type": "object",
|
|
2091
|
+
"required": [
|
|
2092
|
+
"a",
|
|
2093
|
+
"b",
|
|
2094
|
+
"c"
|
|
2095
|
+
],
|
|
2096
|
+
"properties": {
|
|
2097
|
+
"a": {
|
|
2098
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2099
|
+
"title": "vector 3d schema",
|
|
2100
|
+
"type": "array",
|
|
2101
|
+
"minItems": 3,
|
|
2102
|
+
"maxItems": 3,
|
|
2103
|
+
"items": {
|
|
2104
|
+
"type": "number"
|
|
2105
|
+
}
|
|
2106
|
+
},
|
|
2107
|
+
"b": {
|
|
2108
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2109
|
+
"title": "vector 3d schema",
|
|
2110
|
+
"type": "array",
|
|
2111
|
+
"minItems": 3,
|
|
2112
|
+
"maxItems": 3,
|
|
2113
|
+
"items": {
|
|
2114
|
+
"type": "number"
|
|
2115
|
+
}
|
|
2116
|
+
},
|
|
2117
|
+
"c": {
|
|
2118
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2119
|
+
"title": "vector 3d schema",
|
|
2120
|
+
"type": "array",
|
|
2121
|
+
"minItems": 3,
|
|
2122
|
+
"maxItems": 3,
|
|
2123
|
+
"items": {
|
|
2124
|
+
"type": "number"
|
|
2125
|
+
}
|
|
2126
|
+
},
|
|
2127
|
+
"alat": {
|
|
2128
|
+
"description": "lattice parameter for fractional coordinates",
|
|
2129
|
+
"type": "number",
|
|
2130
|
+
"default": 1
|
|
2131
|
+
},
|
|
2132
|
+
"units": {
|
|
2133
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2134
|
+
"title": "lattice vectors units enum",
|
|
2135
|
+
"enum": [
|
|
2136
|
+
"angstrom",
|
|
2137
|
+
"bohr"
|
|
2138
|
+
],
|
|
2139
|
+
"default": "angstrom"
|
|
2140
|
+
}
|
|
2141
|
+
}
|
|
2142
|
+
},
|
|
2143
|
+
"type": {
|
|
2144
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2145
|
+
"title": "lattice type enum",
|
|
2146
|
+
"type": "string",
|
|
2147
|
+
"enum": [
|
|
2148
|
+
"CUB",
|
|
2149
|
+
"BCC",
|
|
2150
|
+
"FCC",
|
|
2151
|
+
"TET",
|
|
2152
|
+
"MCL",
|
|
2153
|
+
"ORC",
|
|
2154
|
+
"ORCC",
|
|
2155
|
+
"ORCF",
|
|
2156
|
+
"ORCI",
|
|
2157
|
+
"HEX",
|
|
2158
|
+
"BCT",
|
|
2159
|
+
"TRI",
|
|
2160
|
+
"MCLC",
|
|
2161
|
+
"RHL"
|
|
2162
|
+
],
|
|
2163
|
+
"default": "TRI"
|
|
2164
|
+
},
|
|
2165
|
+
"units": {
|
|
2166
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2167
|
+
"title": "Lattice units schema",
|
|
2168
|
+
"type": "object",
|
|
2169
|
+
"default": {
|
|
2170
|
+
"length": "angstrom",
|
|
2171
|
+
"angle": "degree"
|
|
2172
|
+
},
|
|
2173
|
+
"properties": {
|
|
2174
|
+
"length": {
|
|
2175
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2176
|
+
"title": "lattice units length enum",
|
|
2177
|
+
"enum": [
|
|
2178
|
+
"angstrom",
|
|
2179
|
+
"bohr"
|
|
2180
|
+
],
|
|
2181
|
+
"default": "angstrom"
|
|
2182
|
+
},
|
|
2183
|
+
"angle": {
|
|
2184
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2185
|
+
"title": "lattice units angle enum",
|
|
2186
|
+
"enum": [
|
|
2187
|
+
"degree",
|
|
2188
|
+
"radian"
|
|
2189
|
+
],
|
|
2190
|
+
"default": "degree"
|
|
2191
|
+
}
|
|
2192
|
+
}
|
|
2193
|
+
}
|
|
2194
|
+
}
|
|
2195
|
+
},
|
|
2196
|
+
"derivedProperties": {
|
|
2197
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2198
|
+
"title": "derived properties schema",
|
|
2199
|
+
"type": "array",
|
|
2200
|
+
"items": {
|
|
2201
|
+
"oneOf": [
|
|
2202
|
+
{
|
|
2203
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2204
|
+
"title": "volume schema",
|
|
2205
|
+
"type": "object",
|
|
2206
|
+
"required": [
|
|
2207
|
+
"value"
|
|
2208
|
+
],
|
|
2209
|
+
"properties": {
|
|
2210
|
+
"name": {
|
|
2211
|
+
"enum": [
|
|
2212
|
+
"volume"
|
|
2213
|
+
]
|
|
2214
|
+
},
|
|
2215
|
+
"units": {
|
|
2216
|
+
"enum": [
|
|
2217
|
+
"angstrom^3"
|
|
2218
|
+
]
|
|
2219
|
+
},
|
|
2220
|
+
"value": {
|
|
2221
|
+
"type": "number"
|
|
2222
|
+
}
|
|
2223
|
+
}
|
|
2224
|
+
},
|
|
2225
|
+
{
|
|
2226
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2227
|
+
"title": "density schema",
|
|
2228
|
+
"type": "object",
|
|
2229
|
+
"required": [
|
|
2230
|
+
"value"
|
|
2231
|
+
],
|
|
2232
|
+
"properties": {
|
|
2233
|
+
"name": {
|
|
2234
|
+
"enum": [
|
|
2235
|
+
"density"
|
|
2236
|
+
]
|
|
2237
|
+
},
|
|
2238
|
+
"units": {
|
|
2239
|
+
"enum": [
|
|
2240
|
+
"g/cm^3"
|
|
2241
|
+
]
|
|
2242
|
+
},
|
|
2243
|
+
"value": {
|
|
2244
|
+
"type": "number"
|
|
2245
|
+
}
|
|
2246
|
+
}
|
|
2247
|
+
},
|
|
2248
|
+
{
|
|
2249
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2250
|
+
"title": "symmetry schema",
|
|
2251
|
+
"type": "object",
|
|
2252
|
+
"properties": {
|
|
2253
|
+
"pointGroupSymbol": {
|
|
2254
|
+
"description": "point group symbol in Schoenflies notation",
|
|
2255
|
+
"type": "string"
|
|
2256
|
+
},
|
|
2257
|
+
"spaceGroupSymbol": {
|
|
2258
|
+
"description": "space group symbol in Hermann–Mauguin notation",
|
|
2259
|
+
"type": "string"
|
|
2260
|
+
},
|
|
2261
|
+
"tolerance": {
|
|
2262
|
+
"type": "object",
|
|
2263
|
+
"description": "tolerance used for symmetry calculation",
|
|
2264
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2265
|
+
"title": "scalar schema",
|
|
2266
|
+
"required": [
|
|
2267
|
+
"value"
|
|
2268
|
+
],
|
|
2269
|
+
"properties": {
|
|
2270
|
+
"units": {
|
|
2271
|
+
"enum": [
|
|
2272
|
+
"angstrom"
|
|
2273
|
+
]
|
|
2274
|
+
},
|
|
2275
|
+
"value": {
|
|
2276
|
+
"type": "number"
|
|
2277
|
+
}
|
|
2278
|
+
}
|
|
2279
|
+
},
|
|
2280
|
+
"name": {
|
|
2281
|
+
"enum": [
|
|
2282
|
+
"symmetry"
|
|
2283
|
+
]
|
|
2284
|
+
}
|
|
2285
|
+
}
|
|
2286
|
+
},
|
|
2287
|
+
{
|
|
2288
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2289
|
+
"title": "elemental-ratio",
|
|
2290
|
+
"description": "ration of this element in the compound",
|
|
2291
|
+
"type": "object",
|
|
2292
|
+
"required": [
|
|
2293
|
+
"value"
|
|
2294
|
+
],
|
|
2295
|
+
"properties": {
|
|
2296
|
+
"name": {
|
|
2297
|
+
"enum": [
|
|
2298
|
+
"elemental_ratio"
|
|
2299
|
+
]
|
|
2300
|
+
},
|
|
2301
|
+
"value": {
|
|
2302
|
+
"type": "number",
|
|
2303
|
+
"minimum": 0,
|
|
2304
|
+
"maximum": 1
|
|
2305
|
+
},
|
|
2306
|
+
"element": {
|
|
2307
|
+
"type": "string",
|
|
2308
|
+
"description": "the element this ratio is for"
|
|
2309
|
+
}
|
|
2310
|
+
}
|
|
2311
|
+
},
|
|
2312
|
+
{
|
|
2313
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2314
|
+
"title": "p_norm",
|
|
2315
|
+
"description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
|
|
2316
|
+
"type": "object",
|
|
2317
|
+
"required": [
|
|
2318
|
+
"value"
|
|
2319
|
+
],
|
|
2320
|
+
"properties": {
|
|
2321
|
+
"name": {
|
|
2322
|
+
"enum": [
|
|
2323
|
+
"p-norm"
|
|
2324
|
+
]
|
|
2325
|
+
},
|
|
2326
|
+
"degree": {
|
|
2327
|
+
"type": "integer",
|
|
2328
|
+
"description": "degree of the dimensionality of the norm"
|
|
2329
|
+
},
|
|
2330
|
+
"value": {
|
|
2331
|
+
"type": "number"
|
|
2332
|
+
}
|
|
2333
|
+
}
|
|
2334
|
+
},
|
|
2335
|
+
{
|
|
2336
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2337
|
+
"title": "InChI representation schema",
|
|
2338
|
+
"type": "object",
|
|
2339
|
+
"required": [
|
|
2340
|
+
"value"
|
|
2341
|
+
],
|
|
2342
|
+
"properties": {
|
|
2343
|
+
"name": {
|
|
2344
|
+
"enum": [
|
|
2345
|
+
"inchi"
|
|
2346
|
+
]
|
|
2347
|
+
},
|
|
2348
|
+
"value": {
|
|
2349
|
+
"type": "string"
|
|
2350
|
+
}
|
|
2351
|
+
}
|
|
2352
|
+
},
|
|
2353
|
+
{
|
|
2354
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2355
|
+
"title": "InChI key representation schema",
|
|
2356
|
+
"type": "object",
|
|
2357
|
+
"required": [
|
|
2358
|
+
"value"
|
|
2359
|
+
],
|
|
2360
|
+
"properties": {
|
|
2361
|
+
"name": {
|
|
2362
|
+
"enum": [
|
|
2363
|
+
"inchi_key"
|
|
2364
|
+
]
|
|
2365
|
+
},
|
|
2366
|
+
"value": {
|
|
2367
|
+
"type": "string"
|
|
2368
|
+
}
|
|
2369
|
+
}
|
|
2370
|
+
}
|
|
2371
|
+
],
|
|
2372
|
+
"discriminator": {
|
|
2373
|
+
"propertyName": "name"
|
|
2374
|
+
},
|
|
2375
|
+
"required": [
|
|
2376
|
+
"name"
|
|
2377
|
+
]
|
|
2378
|
+
}
|
|
2379
|
+
},
|
|
2380
|
+
"external": {
|
|
2381
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2382
|
+
"title": "database source schema",
|
|
2383
|
+
"description": "information about a database source",
|
|
2384
|
+
"type": "object",
|
|
2385
|
+
"required": [
|
|
2386
|
+
"id",
|
|
2387
|
+
"origin",
|
|
2388
|
+
"source"
|
|
2389
|
+
],
|
|
2390
|
+
"properties": {
|
|
2391
|
+
"id": {
|
|
2392
|
+
"description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
|
|
2393
|
+
"oneOf": [
|
|
2394
|
+
{
|
|
2395
|
+
"type": "string"
|
|
2396
|
+
},
|
|
2397
|
+
{
|
|
2398
|
+
"type": "number"
|
|
2399
|
+
}
|
|
2400
|
+
]
|
|
2401
|
+
},
|
|
2402
|
+
"source": {
|
|
2403
|
+
"description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
|
|
2404
|
+
"type": "string",
|
|
2405
|
+
"enum": [
|
|
2406
|
+
"MaterialsProject",
|
|
2407
|
+
"MaterialsProjectLegacy",
|
|
2408
|
+
"ICSD",
|
|
2409
|
+
"2dmatpedia",
|
|
2410
|
+
"MaterialsVirtualLab"
|
|
2411
|
+
]
|
|
2412
|
+
},
|
|
2413
|
+
"origin": {
|
|
2414
|
+
"description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
|
|
2415
|
+
"type": "boolean"
|
|
2416
|
+
},
|
|
2417
|
+
"data": {
|
|
2418
|
+
"description": "Original response from external source.",
|
|
2419
|
+
"type": "object"
|
|
2420
|
+
},
|
|
2421
|
+
"doi": {
|
|
2422
|
+
"description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
|
|
2423
|
+
"type": "string"
|
|
2424
|
+
},
|
|
2425
|
+
"url": {
|
|
2426
|
+
"description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
|
|
2427
|
+
"type": "string"
|
|
2428
|
+
}
|
|
2429
|
+
}
|
|
2430
|
+
},
|
|
2431
|
+
"src": {
|
|
2432
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2433
|
+
"title": "file source schema",
|
|
2434
|
+
"description": "file source with the information inside",
|
|
2435
|
+
"type": "object",
|
|
2436
|
+
"required": [
|
|
2437
|
+
"filename",
|
|
2438
|
+
"text",
|
|
2439
|
+
"hash"
|
|
2440
|
+
],
|
|
2441
|
+
"properties": {
|
|
2442
|
+
"extension": {
|
|
2443
|
+
"description": "file extension",
|
|
2444
|
+
"type": "string"
|
|
2445
|
+
},
|
|
2446
|
+
"filename": {
|
|
2447
|
+
"description": "file name without extension",
|
|
2448
|
+
"type": "string"
|
|
2449
|
+
},
|
|
2450
|
+
"text": {
|
|
2451
|
+
"description": "file content as raw text",
|
|
2452
|
+
"type": "string"
|
|
2453
|
+
},
|
|
2454
|
+
"hash": {
|
|
2455
|
+
"description": "MD5 hash based on file content",
|
|
2456
|
+
"type": "string"
|
|
2457
|
+
}
|
|
2458
|
+
}
|
|
2459
|
+
},
|
|
2460
|
+
"scaledHash": {
|
|
2461
|
+
"description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
|
|
2462
|
+
"type": "string"
|
|
2463
|
+
},
|
|
2464
|
+
"icsdId": {
|
|
2465
|
+
"description": "Corresponding ICSD id of the material",
|
|
2466
|
+
"type": "integer"
|
|
2467
|
+
},
|
|
2468
|
+
"isNonPeriodic": {
|
|
2469
|
+
"description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
|
|
2470
|
+
"type": "boolean"
|
|
2471
|
+
},
|
|
2472
|
+
"consistencyChecks": {
|
|
2473
|
+
"type": "array",
|
|
2474
|
+
"items": {
|
|
2475
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2476
|
+
"title": "material consistency check schema",
|
|
2477
|
+
"type": "object",
|
|
2478
|
+
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
2479
|
+
"required": [
|
|
2480
|
+
"key",
|
|
2481
|
+
"name",
|
|
2482
|
+
"severity",
|
|
2483
|
+
"message"
|
|
2484
|
+
],
|
|
2485
|
+
"properties": {
|
|
2486
|
+
"name": {
|
|
2487
|
+
"type": "string",
|
|
2488
|
+
"enum": [
|
|
2489
|
+
"default",
|
|
2490
|
+
"atomsTooClose",
|
|
2491
|
+
"atomsOverlap"
|
|
2492
|
+
],
|
|
2493
|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
2494
|
+
},
|
|
2495
|
+
"key": {
|
|
2496
|
+
"type": "string",
|
|
2497
|
+
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
2498
|
+
},
|
|
2499
|
+
"severity": {
|
|
2500
|
+
"enum": [
|
|
2501
|
+
"info",
|
|
2502
|
+
"warning",
|
|
2503
|
+
"error"
|
|
2504
|
+
],
|
|
2505
|
+
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
2506
|
+
},
|
|
2507
|
+
"message": {
|
|
2508
|
+
"type": "string",
|
|
2509
|
+
"description": "Message generated by the consistency check describing the problem."
|
|
2510
|
+
}
|
|
2511
|
+
}
|
|
2512
|
+
}
|
|
2513
|
+
},
|
|
2514
|
+
"metadata": {
|
|
2515
|
+
"type": "object",
|
|
2516
|
+
"default": {},
|
|
2517
|
+
"anyOf": [
|
|
2518
|
+
{
|
|
2519
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2520
|
+
"title": "material metadata boundary conditions",
|
|
2521
|
+
"type": "object",
|
|
2522
|
+
"properties": {
|
|
2523
|
+
"boundaryConditions": {
|
|
2524
|
+
"type": "object",
|
|
2525
|
+
"required": [
|
|
2526
|
+
"type",
|
|
2527
|
+
"offset"
|
|
2528
|
+
],
|
|
2529
|
+
"properties": {
|
|
2530
|
+
"type": {
|
|
2531
|
+
"type": "string",
|
|
2532
|
+
"enum": [
|
|
2533
|
+
"pbc",
|
|
2534
|
+
"bc1",
|
|
2535
|
+
"bc2",
|
|
2536
|
+
"bc3"
|
|
2537
|
+
],
|
|
2538
|
+
"default": "pbc",
|
|
2539
|
+
"description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
|
|
2540
|
+
},
|
|
2541
|
+
"offset": {
|
|
2542
|
+
"type": "number"
|
|
2543
|
+
}
|
|
2544
|
+
}
|
|
2545
|
+
}
|
|
2546
|
+
},
|
|
2547
|
+
"additionalProperties": true
|
|
2548
|
+
},
|
|
2549
|
+
{
|
|
2550
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2551
|
+
"title": "material metadata slab properties",
|
|
2552
|
+
"type": "object",
|
|
2553
|
+
"properties": {
|
|
2554
|
+
"isSlab": {
|
|
2555
|
+
"description": "Whether the material was created as a surface slab",
|
|
2556
|
+
"type": "boolean"
|
|
2557
|
+
},
|
|
2558
|
+
"h": {
|
|
2559
|
+
"description": "Miller index h used to generate the slab",
|
|
2560
|
+
"type": "number"
|
|
2561
|
+
},
|
|
2562
|
+
"k": {
|
|
2563
|
+
"description": "Miller index k used to generate the slab",
|
|
2564
|
+
"type": "number"
|
|
2565
|
+
},
|
|
2566
|
+
"l": {
|
|
2567
|
+
"description": "Miller index l used to generate the slab",
|
|
2568
|
+
"type": "number"
|
|
2569
|
+
},
|
|
2570
|
+
"thickness": {
|
|
2571
|
+
"description": "Slab thickness in number of layers",
|
|
2572
|
+
"type": "number"
|
|
2573
|
+
},
|
|
2574
|
+
"vacuumRatio": {
|
|
2575
|
+
"description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
|
|
2576
|
+
"type": "number"
|
|
2577
|
+
},
|
|
2578
|
+
"vx": {
|
|
2579
|
+
"description": "Termination vector component along a",
|
|
2580
|
+
"type": "number"
|
|
2581
|
+
},
|
|
2582
|
+
"vy": {
|
|
2583
|
+
"description": "Termination vector component along b",
|
|
2584
|
+
"type": "number"
|
|
2585
|
+
}
|
|
2586
|
+
},
|
|
2587
|
+
"additionalProperties": true
|
|
2588
|
+
},
|
|
2589
|
+
{
|
|
2590
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2591
|
+
"title": "material metadata bulk properties",
|
|
2592
|
+
"type": "object",
|
|
2593
|
+
"properties": {
|
|
2594
|
+
"bulkId": {
|
|
2595
|
+
"description": "Source bulk material id used to generate the slab",
|
|
2596
|
+
"type": "string"
|
|
2597
|
+
}
|
|
2598
|
+
},
|
|
2599
|
+
"additionalProperties": true
|
|
2600
|
+
}
|
|
2601
|
+
],
|
|
2602
|
+
"additionalProperties": true
|
|
2603
|
+
}
|
|
2604
|
+
}
|
|
2605
|
+
},
|
|
2606
|
+
"coordinate": {
|
|
2607
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2608
|
+
"title": "coordinate 3d schema",
|
|
2609
|
+
"type": "array",
|
|
2610
|
+
"minItems": 3,
|
|
2611
|
+
"maxItems": 3,
|
|
2612
|
+
"items": {
|
|
2613
|
+
"type": "number"
|
|
2614
|
+
}
|
|
2615
|
+
},
|
|
2616
|
+
"element": {
|
|
2617
|
+
"anyOf": [
|
|
2618
|
+
{
|
|
2619
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2620
|
+
"title": "Atom Schema",
|
|
2621
|
+
"description": "A chemical element that can be placed at a crystal site",
|
|
2622
|
+
"type": "object",
|
|
2623
|
+
"properties": {
|
|
2624
|
+
"chemical_element": {
|
|
2625
|
+
"enum": [
|
|
2626
|
+
"H",
|
|
2627
|
+
"He",
|
|
2628
|
+
"Li",
|
|
2629
|
+
"Be",
|
|
2630
|
+
"B",
|
|
2631
|
+
"C",
|
|
2632
|
+
"N",
|
|
2633
|
+
"O",
|
|
2634
|
+
"F",
|
|
2635
|
+
"Ne",
|
|
2636
|
+
"Na",
|
|
2637
|
+
"Mg",
|
|
2638
|
+
"Al",
|
|
2639
|
+
"Si",
|
|
2640
|
+
"P",
|
|
2641
|
+
"S",
|
|
2642
|
+
"Cl",
|
|
2643
|
+
"Ar",
|
|
2644
|
+
"K",
|
|
2645
|
+
"Ca",
|
|
2646
|
+
"Sc",
|
|
2647
|
+
"Ti",
|
|
2648
|
+
"V",
|
|
2649
|
+
"Cr",
|
|
2650
|
+
"Mn",
|
|
2651
|
+
"Fe",
|
|
2652
|
+
"Co",
|
|
2653
|
+
"Ni",
|
|
2654
|
+
"Cu",
|
|
2655
|
+
"Zn",
|
|
2656
|
+
"Ga",
|
|
2657
|
+
"Ge",
|
|
2658
|
+
"As",
|
|
2659
|
+
"Se",
|
|
2660
|
+
"Br",
|
|
2661
|
+
"Kr",
|
|
2662
|
+
"Rb",
|
|
2663
|
+
"Sr",
|
|
2664
|
+
"Y",
|
|
2665
|
+
"Zr",
|
|
2666
|
+
"Nb",
|
|
2667
|
+
"Mo",
|
|
2668
|
+
"Tc",
|
|
2669
|
+
"Ru",
|
|
2670
|
+
"Rh",
|
|
2671
|
+
"Pd",
|
|
2672
|
+
"Ag",
|
|
2673
|
+
"Cd",
|
|
2674
|
+
"In",
|
|
2675
|
+
"Sn",
|
|
2676
|
+
"Sb",
|
|
2677
|
+
"Te",
|
|
2678
|
+
"I",
|
|
2679
|
+
"Xe",
|
|
2680
|
+
"Cs",
|
|
2681
|
+
"Ba",
|
|
2682
|
+
"La",
|
|
2683
|
+
"Ce",
|
|
2684
|
+
"Pr",
|
|
2685
|
+
"Nd",
|
|
2686
|
+
"Pm",
|
|
2687
|
+
"Sm",
|
|
2688
|
+
"Eu",
|
|
2689
|
+
"Gd",
|
|
2690
|
+
"Tb",
|
|
2691
|
+
"Dy",
|
|
2692
|
+
"Ho",
|
|
2693
|
+
"Er",
|
|
2694
|
+
"Tm",
|
|
2695
|
+
"Yb",
|
|
2696
|
+
"Lu",
|
|
2697
|
+
"Hf",
|
|
2698
|
+
"Ta",
|
|
2699
|
+
"W",
|
|
2700
|
+
"Re",
|
|
2701
|
+
"Os",
|
|
2702
|
+
"Ir",
|
|
2703
|
+
"Pt",
|
|
2704
|
+
"Au",
|
|
2705
|
+
"Hg",
|
|
2706
|
+
"Tl",
|
|
2707
|
+
"Pb",
|
|
2708
|
+
"Bi",
|
|
2709
|
+
"Po",
|
|
2710
|
+
"At",
|
|
2711
|
+
"Rn",
|
|
2712
|
+
"Fr",
|
|
2713
|
+
"Ra",
|
|
2714
|
+
"Ac",
|
|
2715
|
+
"Th",
|
|
2716
|
+
"Pa",
|
|
2717
|
+
"U",
|
|
2718
|
+
"Np",
|
|
2719
|
+
"Pu",
|
|
2720
|
+
"Am",
|
|
2721
|
+
"Cm",
|
|
2722
|
+
"Bk",
|
|
2723
|
+
"Cf",
|
|
2724
|
+
"Es",
|
|
2725
|
+
"Fm",
|
|
2726
|
+
"Md",
|
|
2727
|
+
"No",
|
|
2728
|
+
"Lr",
|
|
2729
|
+
"Rf",
|
|
2730
|
+
"Db",
|
|
2731
|
+
"Sg",
|
|
2732
|
+
"Bh",
|
|
2733
|
+
"Hs",
|
|
2734
|
+
"Mt",
|
|
2735
|
+
"Ds",
|
|
2736
|
+
"Rg",
|
|
2737
|
+
"Cn",
|
|
2738
|
+
"Nh",
|
|
2739
|
+
"Fl",
|
|
2740
|
+
"Mc",
|
|
2741
|
+
"Lv",
|
|
2742
|
+
"Ts",
|
|
2743
|
+
"Og"
|
|
2744
|
+
]
|
|
2745
|
+
}
|
|
2746
|
+
},
|
|
2747
|
+
"required": [
|
|
2748
|
+
"chemical_element"
|
|
2749
|
+
]
|
|
2750
|
+
},
|
|
2751
|
+
{
|
|
2752
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2753
|
+
"title": "Vacancy Schema",
|
|
2754
|
+
"description": "A chemical element that can be placed at a crystal site",
|
|
2755
|
+
"type": "object",
|
|
2756
|
+
"properties": {
|
|
2757
|
+
"chemical_element": {
|
|
2758
|
+
"default": "Vac",
|
|
2759
|
+
"description": "Extra elements, used for convenience purposed",
|
|
2760
|
+
"enum": [
|
|
2761
|
+
"X",
|
|
2762
|
+
"Vac"
|
|
2763
|
+
]
|
|
2764
|
+
}
|
|
2765
|
+
},
|
|
2766
|
+
"required": [
|
|
2767
|
+
"chemical_element"
|
|
2768
|
+
]
|
|
2769
|
+
}
|
|
2770
|
+
]
|
|
2771
|
+
}
|
|
2772
|
+
}
|
|
2773
|
+
}
|
|
2774
|
+
]
|
|
2775
|
+
},
|
|
2776
|
+
"merge_method": {
|
|
2777
|
+
"default": "REPLACE",
|
|
2778
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
2779
|
+
"title": "Merge Methods Enum",
|
|
2780
|
+
"description": "Available methods for merging components",
|
|
2781
|
+
"type": "string",
|
|
2782
|
+
"enum": [
|
|
2783
|
+
"ADD",
|
|
2784
|
+
"REPLACE",
|
|
2785
|
+
"YIELD"
|
|
2786
|
+
]
|
|
2787
|
+
}
|
|
2788
|
+
}
|
|
2789
|
+
}
|