@mat3ra/esse 2026.6.30-0 → 2026.7.14-0

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.
@@ -17858,6 +17858,1276 @@ export interface GrainBoundaryLinearConfigurationSchema {
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  id: number;
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  }[];
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  }
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+ /** Schema dist/js/schema/materials_category/defective_structures/three_dimensional/solid_solution/configuration.json */
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+ /**
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+ * Configuration for a solid solution: a crystal with partial element substitution, using merge operation.
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+ */
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+ export interface SolidSolutionConfigurationSchema {
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+ /**
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+ * A crystal structure, referencing the base material schema
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+ */
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+ crystal: {
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+ /**
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+ * entity identity
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+ */
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+ _id?: string;
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+ /**
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+ * entity slug
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+ */
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+ slug?: string;
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+ systemName?: string;
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+ /**
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+ * entity's schema version. Used to distinct between different schemas.
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+ */
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+ schemaVersion?: string;
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+ /**
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+ * entity name
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+ */
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+ name: string;
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+ /**
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+ * Identifies that entity is defaultable
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+ */
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+ isDefault?: boolean;
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+ /**
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+ * reduced chemical formula
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+ */
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+ formula?: string;
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+ /**
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+ * chemical formula based on the number of atoms of each element in the supercell
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+ */
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+ unitCellFormula?: string;
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+ basis: {
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+ /**
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+ * atomic elements schema
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+ */
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+ elements: {
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+ /**
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+ * All elements, including extra elements
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+ */
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+ value: (("H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "K" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og") | ("X" | "Vac")) & string;
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+ /**
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+ * integer id of this entry
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+ */
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+ id: number;
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+ }[];
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+ /**
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+ * atomic coordinates schema
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+ */
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+ coordinates: {
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+ /**
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+ * value of this entry
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+ *
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+ * @minItems 3
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+ * @maxItems 3
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+ */
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+ value: [number, number, number];
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+ /**
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+ * integer id of this entry
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+ */
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+ id: number;
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+ }[];
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+ units?: "crystal" | "cartesian";
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+ /**
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+ * atomic labels schema
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+ */
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+ labels?: {
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+ /**
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+ * value of this entry
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+ */
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+ value: (number | string) | number;
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+ /**
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+ * integer id of this entry
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+ */
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+ id: number;
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+ }[];
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+ };
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+ lattice: {
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+ /**
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+ * length of the first lattice vector
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+ */
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+ a: number;
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+ /**
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+ * length of the second lattice vector
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+ */
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+ b: number;
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+ /**
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+ * length of the third lattice vector
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+ */
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+ c: number;
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+ /**
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+ * angle between first and second lattice vector
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+ */
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+ alpha: number;
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+ /**
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+ * angle between second and third lattice vector
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+ */
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+ beta: number;
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+ /**
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+ * angle between first and third lattice vector
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+ */
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+ gamma: number;
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+ vectors?: {
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+ /**
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+ * @minItems 3
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+ * @maxItems 3
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+ */
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+ a: [number, number, number];
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+ /**
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+ * @minItems 3
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+ * @maxItems 3
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+ */
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+ b: [number, number, number];
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+ /**
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+ * @minItems 3
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+ * @maxItems 3
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+ */
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+ c: [number, number, number];
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+ /**
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+ * lattice parameter for fractional coordinates
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+ */
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+ alat?: number;
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+ units?: "angstrom" | "bohr";
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+ };
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+ type?: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
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+ units?: {
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+ length?: "angstrom" | "bohr";
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+ angle?: "degree" | "radian";
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+ };
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+ };
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+ derivedProperties?: ({
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+ name?: "volume";
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+ units?: "angstrom^3";
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+ value: number;
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+ } | {
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+ name?: "density";
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+ units?: "g/cm^3";
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+ value: number;
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+ } | {
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+ /**
18007
+ * point group symbol in Schoenflies notation
18008
+ */
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+ pointGroupSymbol?: string;
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+ /**
18011
+ * space group symbol in Hermann–Mauguin notation
18012
+ */
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+ spaceGroupSymbol?: string;
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+ /**
18015
+ * tolerance used for symmetry calculation
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+ */
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+ tolerance?: {
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+ units?: "angstrom";
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+ value: number;
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+ };
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+ name?: "symmetry";
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+ } | {
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+ name?: "elemental_ratio";
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+ value: number;
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+ /**
18026
+ * the element this ratio is for
18027
+ */
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+ element?: string;
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+ } | {
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+ name?: "p-norm";
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+ /**
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+ * degree of the dimensionality of the norm
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+ */
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+ degree?: number;
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+ value: number;
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+ } | {
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+ name?: "inchi";
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+ value: string;
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+ } | {
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+ name?: "inchi_key";
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+ value: string;
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+ })[];
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+ /**
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+ * information about a database source
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+ */
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+ external?: {
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+ /**
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+ * 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
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+ */
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+ id: string | number;
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+ /**
18052
+ * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
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+ */
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+ source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia" | "MaterialsVirtualLab";
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+ /**
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+ * 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).
18057
+ */
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+ origin: boolean;
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+ /**
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+ * Original response from external source.
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+ */
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+ data?: {};
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+ /**
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+ * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
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+ */
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+ doi?: string;
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+ /**
18068
+ * 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
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+ */
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+ url?: string;
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+ };
18072
+ /**
18073
+ * file source with the information inside
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+ */
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+ src?: {
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+ /**
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+ * file extension
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+ */
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+ extension?: string;
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+ /**
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+ * file name without extension
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+ */
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+ filename: string;
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+ /**
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+ * file content as raw text
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+ */
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+ text: string;
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+ /**
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+ * MD5 hash based on file content
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+ */
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+ hash: string;
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+ };
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+ /**
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+ * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
18095
+ */
18096
+ scaledHash?: string;
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+ /**
18098
+ * Corresponding ICSD id of the material
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+ */
18100
+ icsdId?: number;
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+ /**
18102
+ * Whether to work in the finite molecular picture (usually with atomic orbital basis)
18103
+ */
18104
+ isNonPeriodic?: boolean;
18105
+ consistencyChecks?: {
18106
+ /**
18107
+ * Name of the consistency check that is performed, which is listed in an enum.
18108
+ */
18109
+ name: "default" | "atomsTooClose" | "atomsOverlap";
18110
+ /**
18111
+ * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
18112
+ */
18113
+ key: string;
18114
+ /**
18115
+ * Severity level of the problem, which is used in UI to differentiate.
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+ */
18117
+ severity: "info" | "warning" | "error";
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+ /**
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+ * Message generated by the consistency check describing the problem.
18120
+ */
18121
+ message: string;
18122
+ }[];
18123
+ metadata: {
18124
+ boundaryConditions?: {
18125
+ /**
18126
+ * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
18127
+ */
18128
+ type: "pbc" | "bc1" | "bc2" | "bc3";
18129
+ offset: number;
18130
+ };
18131
+ [k: string]: unknown;
18132
+ } | {
18133
+ /**
18134
+ * Whether the material was created as a surface slab
18135
+ */
18136
+ isSlab?: boolean;
18137
+ /**
18138
+ * Miller index h used to generate the slab
18139
+ */
18140
+ h?: number;
18141
+ /**
18142
+ * Miller index k used to generate the slab
18143
+ */
18144
+ k?: number;
18145
+ /**
18146
+ * Miller index l used to generate the slab
18147
+ */
18148
+ l?: number;
18149
+ /**
18150
+ * Slab thickness in number of layers
18151
+ */
18152
+ thickness?: number;
18153
+ /**
18154
+ * Vacuum fraction used when scaling the out-of-plane lattice vector
18155
+ */
18156
+ vacuumRatio?: number;
18157
+ /**
18158
+ * Termination vector component along a
18159
+ */
18160
+ vx?: number;
18161
+ /**
18162
+ * Termination vector component along b
18163
+ */
18164
+ vy?: number;
18165
+ [k: string]: unknown;
18166
+ } | {
18167
+ /**
18168
+ * Source bulk material id used to generate the slab
18169
+ */
18170
+ bulkId?: string;
18171
+ [k: string]: unknown;
18172
+ };
18173
+ };
18174
+ /**
18175
+ * Element to partially replace (e.g. Hf).
18176
+ */
18177
+ source_element: string;
18178
+ /**
18179
+ * Replacement element (e.g. Zr).
18180
+ */
18181
+ target_element: string;
18182
+ /**
18183
+ * Requested fraction of source element sites to replace (0.0-1.0).
18184
+ */
18185
+ target_concentration: number;
18186
+ /**
18187
+ * Achievable fraction after supercell discretization and site rounding (0.0-1.0).
18188
+ */
18189
+ actual_concentration: number;
18190
+ merge_components: [] | [
18191
+ {
18192
+ /**
18193
+ * entity identity
18194
+ */
18195
+ _id?: string;
18196
+ /**
18197
+ * entity slug
18198
+ */
18199
+ slug?: string;
18200
+ systemName?: string;
18201
+ /**
18202
+ * entity's schema version. Used to distinct between different schemas.
18203
+ */
18204
+ schemaVersion?: string;
18205
+ /**
18206
+ * entity name
18207
+ */
18208
+ name: string;
18209
+ /**
18210
+ * Identifies that entity is defaultable
18211
+ */
18212
+ isDefault?: boolean;
18213
+ /**
18214
+ * reduced chemical formula
18215
+ */
18216
+ formula?: string;
18217
+ /**
18218
+ * chemical formula based on the number of atoms of each element in the supercell
18219
+ */
18220
+ unitCellFormula?: string;
18221
+ basis: {
18222
+ /**
18223
+ * atomic elements schema
18224
+ */
18225
+ elements: {
18226
+ /**
18227
+ * All elements, including extra elements
18228
+ */
18229
+ value: (("H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "K" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og") | ("X" | "Vac")) & string;
18230
+ /**
18231
+ * integer id of this entry
18232
+ */
18233
+ id: number;
18234
+ }[];
18235
+ /**
18236
+ * atomic coordinates schema
18237
+ */
18238
+ coordinates: {
18239
+ /**
18240
+ * value of this entry
18241
+ *
18242
+ * @minItems 3
18243
+ * @maxItems 3
18244
+ */
18245
+ value: [number, number, number];
18246
+ /**
18247
+ * integer id of this entry
18248
+ */
18249
+ id: number;
18250
+ }[];
18251
+ units?: "crystal" | "cartesian";
18252
+ /**
18253
+ * atomic labels schema
18254
+ */
18255
+ labels?: {
18256
+ /**
18257
+ * value of this entry
18258
+ */
18259
+ value: (number | string | number) | number;
18260
+ /**
18261
+ * integer id of this entry
18262
+ */
18263
+ id: number;
18264
+ }[];
18265
+ };
18266
+ lattice: {
18267
+ /**
18268
+ * length of the first lattice vector
18269
+ */
18270
+ a: number;
18271
+ /**
18272
+ * length of the second lattice vector
18273
+ */
18274
+ b: number;
18275
+ /**
18276
+ * length of the third lattice vector
18277
+ */
18278
+ c: number;
18279
+ /**
18280
+ * angle between first and second lattice vector
18281
+ */
18282
+ alpha: number;
18283
+ /**
18284
+ * angle between second and third lattice vector
18285
+ */
18286
+ beta: number;
18287
+ /**
18288
+ * angle between first and third lattice vector
18289
+ */
18290
+ gamma: number;
18291
+ vectors?: {
18292
+ /**
18293
+ * @minItems 3
18294
+ * @maxItems 3
18295
+ */
18296
+ a: [number, number, number];
18297
+ /**
18298
+ * @minItems 3
18299
+ * @maxItems 3
18300
+ */
18301
+ b: [number, number, number];
18302
+ /**
18303
+ * @minItems 3
18304
+ * @maxItems 3
18305
+ */
18306
+ c: [number, number, number];
18307
+ /**
18308
+ * lattice parameter for fractional coordinates
18309
+ */
18310
+ alat?: number;
18311
+ units?: "angstrom" | "bohr";
18312
+ };
18313
+ type?: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
18314
+ units?: {
18315
+ length?: "angstrom" | "bohr";
18316
+ angle?: "degree" | "radian";
18317
+ };
18318
+ };
18319
+ derivedProperties?: ({
18320
+ name?: "volume";
18321
+ units?: "angstrom^3";
18322
+ value: number;
18323
+ } | {
18324
+ name?: "density";
18325
+ units?: "g/cm^3";
18326
+ value: number;
18327
+ } | {
18328
+ /**
18329
+ * point group symbol in Schoenflies notation
18330
+ */
18331
+ pointGroupSymbol?: string;
18332
+ /**
18333
+ * space group symbol in Hermann–Mauguin notation
18334
+ */
18335
+ spaceGroupSymbol?: string;
18336
+ /**
18337
+ * tolerance used for symmetry calculation
18338
+ */
18339
+ tolerance?: {
18340
+ units?: "angstrom";
18341
+ value: number;
18342
+ };
18343
+ name?: "symmetry";
18344
+ } | {
18345
+ name?: "elemental_ratio";
18346
+ value: number;
18347
+ /**
18348
+ * the element this ratio is for
18349
+ */
18350
+ element?: string;
18351
+ } | {
18352
+ name?: "p-norm";
18353
+ /**
18354
+ * degree of the dimensionality of the norm
18355
+ */
18356
+ degree?: number;
18357
+ value: number;
18358
+ } | {
18359
+ name?: "inchi";
18360
+ value: string;
18361
+ } | {
18362
+ name?: "inchi_key";
18363
+ value: string;
18364
+ })[];
18365
+ /**
18366
+ * information about a database source
18367
+ */
18368
+ external?: {
18369
+ /**
18370
+ * 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
18371
+ */
18372
+ id: string | number;
18373
+ /**
18374
+ * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
18375
+ */
18376
+ source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia" | "MaterialsVirtualLab";
18377
+ /**
18378
+ * 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).
18379
+ */
18380
+ origin: boolean;
18381
+ /**
18382
+ * Original response from external source.
18383
+ */
18384
+ data?: {};
18385
+ /**
18386
+ * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
18387
+ */
18388
+ doi?: string;
18389
+ /**
18390
+ * 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
18391
+ */
18392
+ url?: string;
18393
+ };
18394
+ /**
18395
+ * file source with the information inside
18396
+ */
18397
+ src?: {
18398
+ /**
18399
+ * file extension
18400
+ */
18401
+ extension?: string;
18402
+ /**
18403
+ * file name without extension
18404
+ */
18405
+ filename: string;
18406
+ /**
18407
+ * file content as raw text
18408
+ */
18409
+ text: string;
18410
+ /**
18411
+ * MD5 hash based on file content
18412
+ */
18413
+ hash: string;
18414
+ };
18415
+ /**
18416
+ * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
18417
+ */
18418
+ scaledHash?: string;
18419
+ /**
18420
+ * Corresponding ICSD id of the material
18421
+ */
18422
+ icsdId?: number;
18423
+ /**
18424
+ * Whether to work in the finite molecular picture (usually with atomic orbital basis)
18425
+ */
18426
+ isNonPeriodic?: boolean;
18427
+ consistencyChecks?: {
18428
+ /**
18429
+ * Name of the consistency check that is performed, which is listed in an enum.
18430
+ */
18431
+ name: "default" | "atomsTooClose" | "atomsOverlap";
18432
+ /**
18433
+ * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
18434
+ */
18435
+ key: string;
18436
+ /**
18437
+ * Severity level of the problem, which is used in UI to differentiate.
18438
+ */
18439
+ severity: "info" | "warning" | "error";
18440
+ /**
18441
+ * Message generated by the consistency check describing the problem.
18442
+ */
18443
+ message: string;
18444
+ }[];
18445
+ metadata: {
18446
+ boundaryConditions?: {
18447
+ /**
18448
+ * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
18449
+ */
18450
+ type: "pbc" | "bc1" | "bc2" | "bc3";
18451
+ offset: number;
18452
+ };
18453
+ [k: string]: unknown;
18454
+ } | {
18455
+ /**
18456
+ * Whether the material was created as a surface slab
18457
+ */
18458
+ isSlab?: boolean;
18459
+ /**
18460
+ * Miller index h used to generate the slab
18461
+ */
18462
+ h?: number;
18463
+ /**
18464
+ * Miller index k used to generate the slab
18465
+ */
18466
+ k?: number;
18467
+ /**
18468
+ * Miller index l used to generate the slab
18469
+ */
18470
+ l?: number;
18471
+ /**
18472
+ * Slab thickness in number of layers
18473
+ */
18474
+ thickness?: number;
18475
+ /**
18476
+ * Vacuum fraction used when scaling the out-of-plane lattice vector
18477
+ */
18478
+ vacuumRatio?: number;
18479
+ /**
18480
+ * Termination vector component along a
18481
+ */
18482
+ vx?: number;
18483
+ /**
18484
+ * Termination vector component along b
18485
+ */
18486
+ vy?: number;
18487
+ [k: string]: unknown;
18488
+ } | {
18489
+ /**
18490
+ * Source bulk material id used to generate the slab
18491
+ */
18492
+ bulkId?: string;
18493
+ [k: string]: unknown;
18494
+ };
18495
+ }
18496
+ ] | [
18497
+ {
18498
+ /**
18499
+ * entity identity
18500
+ */
18501
+ _id?: string;
18502
+ /**
18503
+ * entity slug
18504
+ */
18505
+ slug?: string;
18506
+ systemName?: string;
18507
+ /**
18508
+ * entity's schema version. Used to distinct between different schemas.
18509
+ */
18510
+ schemaVersion?: string;
18511
+ /**
18512
+ * entity name
18513
+ */
18514
+ name: string;
18515
+ /**
18516
+ * Identifies that entity is defaultable
18517
+ */
18518
+ isDefault?: boolean;
18519
+ /**
18520
+ * reduced chemical formula
18521
+ */
18522
+ formula?: string;
18523
+ /**
18524
+ * chemical formula based on the number of atoms of each element in the supercell
18525
+ */
18526
+ unitCellFormula?: string;
18527
+ basis: {
18528
+ /**
18529
+ * atomic elements schema
18530
+ */
18531
+ elements: {
18532
+ /**
18533
+ * All elements, including extra elements
18534
+ */
18535
+ value: (("H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "K" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og") | ("X" | "Vac")) & string;
18536
+ /**
18537
+ * integer id of this entry
18538
+ */
18539
+ id: number;
18540
+ }[];
18541
+ /**
18542
+ * atomic coordinates schema
18543
+ */
18544
+ coordinates: {
18545
+ /**
18546
+ * value of this entry
18547
+ *
18548
+ * @minItems 3
18549
+ * @maxItems 3
18550
+ */
18551
+ value: [number, number, number];
18552
+ /**
18553
+ * integer id of this entry
18554
+ */
18555
+ id: number;
18556
+ }[];
18557
+ units?: "crystal" | "cartesian";
18558
+ /**
18559
+ * atomic labels schema
18560
+ */
18561
+ labels?: {
18562
+ /**
18563
+ * value of this entry
18564
+ */
18565
+ value: (number | string | number) | number;
18566
+ /**
18567
+ * integer id of this entry
18568
+ */
18569
+ id: number;
18570
+ }[];
18571
+ };
18572
+ lattice: {
18573
+ /**
18574
+ * length of the first lattice vector
18575
+ */
18576
+ a: number;
18577
+ /**
18578
+ * length of the second lattice vector
18579
+ */
18580
+ b: number;
18581
+ /**
18582
+ * length of the third lattice vector
18583
+ */
18584
+ c: number;
18585
+ /**
18586
+ * angle between first and second lattice vector
18587
+ */
18588
+ alpha: number;
18589
+ /**
18590
+ * angle between second and third lattice vector
18591
+ */
18592
+ beta: number;
18593
+ /**
18594
+ * angle between first and third lattice vector
18595
+ */
18596
+ gamma: number;
18597
+ vectors?: {
18598
+ /**
18599
+ * @minItems 3
18600
+ * @maxItems 3
18601
+ */
18602
+ a: [number, number, number];
18603
+ /**
18604
+ * @minItems 3
18605
+ * @maxItems 3
18606
+ */
18607
+ b: [number, number, number];
18608
+ /**
18609
+ * @minItems 3
18610
+ * @maxItems 3
18611
+ */
18612
+ c: [number, number, number];
18613
+ /**
18614
+ * lattice parameter for fractional coordinates
18615
+ */
18616
+ alat?: number;
18617
+ units?: "angstrom" | "bohr";
18618
+ };
18619
+ type?: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
18620
+ units?: {
18621
+ length?: "angstrom" | "bohr";
18622
+ angle?: "degree" | "radian";
18623
+ };
18624
+ };
18625
+ derivedProperties?: ({
18626
+ name?: "volume";
18627
+ units?: "angstrom^3";
18628
+ value: number;
18629
+ } | {
18630
+ name?: "density";
18631
+ units?: "g/cm^3";
18632
+ value: number;
18633
+ } | {
18634
+ /**
18635
+ * point group symbol in Schoenflies notation
18636
+ */
18637
+ pointGroupSymbol?: string;
18638
+ /**
18639
+ * space group symbol in Hermann–Mauguin notation
18640
+ */
18641
+ spaceGroupSymbol?: string;
18642
+ /**
18643
+ * tolerance used for symmetry calculation
18644
+ */
18645
+ tolerance?: {
18646
+ units?: "angstrom";
18647
+ value: number;
18648
+ };
18649
+ name?: "symmetry";
18650
+ } | {
18651
+ name?: "elemental_ratio";
18652
+ value: number;
18653
+ /**
18654
+ * the element this ratio is for
18655
+ */
18656
+ element?: string;
18657
+ } | {
18658
+ name?: "p-norm";
18659
+ /**
18660
+ * degree of the dimensionality of the norm
18661
+ */
18662
+ degree?: number;
18663
+ value: number;
18664
+ } | {
18665
+ name?: "inchi";
18666
+ value: string;
18667
+ } | {
18668
+ name?: "inchi_key";
18669
+ value: string;
18670
+ })[];
18671
+ /**
18672
+ * information about a database source
18673
+ */
18674
+ external?: {
18675
+ /**
18676
+ * 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
18677
+ */
18678
+ id: string | number;
18679
+ /**
18680
+ * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
18681
+ */
18682
+ source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia" | "MaterialsVirtualLab";
18683
+ /**
18684
+ * 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).
18685
+ */
18686
+ origin: boolean;
18687
+ /**
18688
+ * Original response from external source.
18689
+ */
18690
+ data?: {};
18691
+ /**
18692
+ * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
18693
+ */
18694
+ doi?: string;
18695
+ /**
18696
+ * 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
18697
+ */
18698
+ url?: string;
18699
+ };
18700
+ /**
18701
+ * file source with the information inside
18702
+ */
18703
+ src?: {
18704
+ /**
18705
+ * file extension
18706
+ */
18707
+ extension?: string;
18708
+ /**
18709
+ * file name without extension
18710
+ */
18711
+ filename: string;
18712
+ /**
18713
+ * file content as raw text
18714
+ */
18715
+ text: string;
18716
+ /**
18717
+ * MD5 hash based on file content
18718
+ */
18719
+ hash: string;
18720
+ };
18721
+ /**
18722
+ * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
18723
+ */
18724
+ scaledHash?: string;
18725
+ /**
18726
+ * Corresponding ICSD id of the material
18727
+ */
18728
+ icsdId?: number;
18729
+ /**
18730
+ * Whether to work in the finite molecular picture (usually with atomic orbital basis)
18731
+ */
18732
+ isNonPeriodic?: boolean;
18733
+ consistencyChecks?: {
18734
+ /**
18735
+ * Name of the consistency check that is performed, which is listed in an enum.
18736
+ */
18737
+ name: "default" | "atomsTooClose" | "atomsOverlap";
18738
+ /**
18739
+ * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
18740
+ */
18741
+ key: string;
18742
+ /**
18743
+ * Severity level of the problem, which is used in UI to differentiate.
18744
+ */
18745
+ severity: "info" | "warning" | "error";
18746
+ /**
18747
+ * Message generated by the consistency check describing the problem.
18748
+ */
18749
+ message: string;
18750
+ }[];
18751
+ metadata: {
18752
+ boundaryConditions?: {
18753
+ /**
18754
+ * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
18755
+ */
18756
+ type: "pbc" | "bc1" | "bc2" | "bc3";
18757
+ offset: number;
18758
+ };
18759
+ [k: string]: unknown;
18760
+ } | {
18761
+ /**
18762
+ * Whether the material was created as a surface slab
18763
+ */
18764
+ isSlab?: boolean;
18765
+ /**
18766
+ * Miller index h used to generate the slab
18767
+ */
18768
+ h?: number;
18769
+ /**
18770
+ * Miller index k used to generate the slab
18771
+ */
18772
+ k?: number;
18773
+ /**
18774
+ * Miller index l used to generate the slab
18775
+ */
18776
+ l?: number;
18777
+ /**
18778
+ * Slab thickness in number of layers
18779
+ */
18780
+ thickness?: number;
18781
+ /**
18782
+ * Vacuum fraction used when scaling the out-of-plane lattice vector
18783
+ */
18784
+ vacuumRatio?: number;
18785
+ /**
18786
+ * Termination vector component along a
18787
+ */
18788
+ vx?: number;
18789
+ /**
18790
+ * Termination vector component along b
18791
+ */
18792
+ vy?: number;
18793
+ [k: string]: unknown;
18794
+ } | {
18795
+ /**
18796
+ * Source bulk material id used to generate the slab
18797
+ */
18798
+ bulkId?: string;
18799
+ [k: string]: unknown;
18800
+ };
18801
+ },
18802
+ {
18803
+ /**
18804
+ * A crystal structure, referencing the base material schema
18805
+ */
18806
+ crystal: {
18807
+ /**
18808
+ * entity identity
18809
+ */
18810
+ _id?: string;
18811
+ /**
18812
+ * entity slug
18813
+ */
18814
+ slug?: string;
18815
+ systemName?: string;
18816
+ /**
18817
+ * entity's schema version. Used to distinct between different schemas.
18818
+ */
18819
+ schemaVersion?: string;
18820
+ /**
18821
+ * entity name
18822
+ */
18823
+ name: string;
18824
+ /**
18825
+ * Identifies that entity is defaultable
18826
+ */
18827
+ isDefault?: boolean;
18828
+ /**
18829
+ * reduced chemical formula
18830
+ */
18831
+ formula?: string;
18832
+ /**
18833
+ * chemical formula based on the number of atoms of each element in the supercell
18834
+ */
18835
+ unitCellFormula?: string;
18836
+ basis: {
18837
+ /**
18838
+ * atomic elements schema
18839
+ */
18840
+ elements: {
18841
+ /**
18842
+ * All elements, including extra elements
18843
+ */
18844
+ value: (("H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "K" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og") | ("X" | "Vac")) & string;
18845
+ /**
18846
+ * integer id of this entry
18847
+ */
18848
+ id: number;
18849
+ }[];
18850
+ /**
18851
+ * atomic coordinates schema
18852
+ */
18853
+ coordinates: {
18854
+ /**
18855
+ * value of this entry
18856
+ *
18857
+ * @minItems 3
18858
+ * @maxItems 3
18859
+ */
18860
+ value: [number, number, number];
18861
+ /**
18862
+ * integer id of this entry
18863
+ */
18864
+ id: number;
18865
+ }[];
18866
+ units?: "crystal" | "cartesian";
18867
+ /**
18868
+ * atomic labels schema
18869
+ */
18870
+ labels?: {
18871
+ /**
18872
+ * value of this entry
18873
+ */
18874
+ value: (number | string | number) | number;
18875
+ /**
18876
+ * integer id of this entry
18877
+ */
18878
+ id: number;
18879
+ }[];
18880
+ };
18881
+ lattice: {
18882
+ /**
18883
+ * length of the first lattice vector
18884
+ */
18885
+ a: number;
18886
+ /**
18887
+ * length of the second lattice vector
18888
+ */
18889
+ b: number;
18890
+ /**
18891
+ * length of the third lattice vector
18892
+ */
18893
+ c: number;
18894
+ /**
18895
+ * angle between first and second lattice vector
18896
+ */
18897
+ alpha: number;
18898
+ /**
18899
+ * angle between second and third lattice vector
18900
+ */
18901
+ beta: number;
18902
+ /**
18903
+ * angle between first and third lattice vector
18904
+ */
18905
+ gamma: number;
18906
+ vectors?: {
18907
+ /**
18908
+ * @minItems 3
18909
+ * @maxItems 3
18910
+ */
18911
+ a: [number, number, number];
18912
+ /**
18913
+ * @minItems 3
18914
+ * @maxItems 3
18915
+ */
18916
+ b: [number, number, number];
18917
+ /**
18918
+ * @minItems 3
18919
+ * @maxItems 3
18920
+ */
18921
+ c: [number, number, number];
18922
+ /**
18923
+ * lattice parameter for fractional coordinates
18924
+ */
18925
+ alat?: number;
18926
+ units?: "angstrom" | "bohr";
18927
+ };
18928
+ type?: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
18929
+ units?: {
18930
+ length?: "angstrom" | "bohr";
18931
+ angle?: "degree" | "radian";
18932
+ };
18933
+ };
18934
+ derivedProperties?: ({
18935
+ name?: "volume";
18936
+ units?: "angstrom^3";
18937
+ value: number;
18938
+ } | {
18939
+ name?: "density";
18940
+ units?: "g/cm^3";
18941
+ value: number;
18942
+ } | {
18943
+ /**
18944
+ * point group symbol in Schoenflies notation
18945
+ */
18946
+ pointGroupSymbol?: string;
18947
+ /**
18948
+ * space group symbol in Hermann–Mauguin notation
18949
+ */
18950
+ spaceGroupSymbol?: string;
18951
+ /**
18952
+ * tolerance used for symmetry calculation
18953
+ */
18954
+ tolerance?: {
18955
+ units?: "angstrom";
18956
+ value: number;
18957
+ };
18958
+ name?: "symmetry";
18959
+ } | {
18960
+ name?: "elemental_ratio";
18961
+ value: number;
18962
+ /**
18963
+ * the element this ratio is for
18964
+ */
18965
+ element?: string;
18966
+ } | {
18967
+ name?: "p-norm";
18968
+ /**
18969
+ * degree of the dimensionality of the norm
18970
+ */
18971
+ degree?: number;
18972
+ value: number;
18973
+ } | {
18974
+ name?: "inchi";
18975
+ value: string;
18976
+ } | {
18977
+ name?: "inchi_key";
18978
+ value: string;
18979
+ })[];
18980
+ /**
18981
+ * information about a database source
18982
+ */
18983
+ external?: {
18984
+ /**
18985
+ * 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
18986
+ */
18987
+ id: string | number;
18988
+ /**
18989
+ * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
18990
+ */
18991
+ source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia" | "MaterialsVirtualLab";
18992
+ /**
18993
+ * 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).
18994
+ */
18995
+ origin: boolean;
18996
+ /**
18997
+ * Original response from external source.
18998
+ */
18999
+ data?: {};
19000
+ /**
19001
+ * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
19002
+ */
19003
+ doi?: string;
19004
+ /**
19005
+ * 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
19006
+ */
19007
+ url?: string;
19008
+ };
19009
+ /**
19010
+ * file source with the information inside
19011
+ */
19012
+ src?: {
19013
+ /**
19014
+ * file extension
19015
+ */
19016
+ extension?: string;
19017
+ /**
19018
+ * file name without extension
19019
+ */
19020
+ filename: string;
19021
+ /**
19022
+ * file content as raw text
19023
+ */
19024
+ text: string;
19025
+ /**
19026
+ * MD5 hash based on file content
19027
+ */
19028
+ hash: string;
19029
+ };
19030
+ /**
19031
+ * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
19032
+ */
19033
+ scaledHash?: string;
19034
+ /**
19035
+ * Corresponding ICSD id of the material
19036
+ */
19037
+ icsdId?: number;
19038
+ /**
19039
+ * Whether to work in the finite molecular picture (usually with atomic orbital basis)
19040
+ */
19041
+ isNonPeriodic?: boolean;
19042
+ consistencyChecks?: {
19043
+ /**
19044
+ * Name of the consistency check that is performed, which is listed in an enum.
19045
+ */
19046
+ name: "default" | "atomsTooClose" | "atomsOverlap";
19047
+ /**
19048
+ * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
19049
+ */
19050
+ key: string;
19051
+ /**
19052
+ * Severity level of the problem, which is used in UI to differentiate.
19053
+ */
19054
+ severity: "info" | "warning" | "error";
19055
+ /**
19056
+ * Message generated by the consistency check describing the problem.
19057
+ */
19058
+ message: string;
19059
+ }[];
19060
+ metadata: {
19061
+ boundaryConditions?: {
19062
+ /**
19063
+ * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
19064
+ */
19065
+ type: "pbc" | "bc1" | "bc2" | "bc3";
19066
+ offset: number;
19067
+ };
19068
+ [k: string]: unknown;
19069
+ } | {
19070
+ /**
19071
+ * Whether the material was created as a surface slab
19072
+ */
19073
+ isSlab?: boolean;
19074
+ /**
19075
+ * Miller index h used to generate the slab
19076
+ */
19077
+ h?: number;
19078
+ /**
19079
+ * Miller index k used to generate the slab
19080
+ */
19081
+ k?: number;
19082
+ /**
19083
+ * Miller index l used to generate the slab
19084
+ */
19085
+ l?: number;
19086
+ /**
19087
+ * Slab thickness in number of layers
19088
+ */
19089
+ thickness?: number;
19090
+ /**
19091
+ * Vacuum fraction used when scaling the out-of-plane lattice vector
19092
+ */
19093
+ vacuumRatio?: number;
19094
+ /**
19095
+ * Termination vector component along a
19096
+ */
19097
+ vx?: number;
19098
+ /**
19099
+ * Termination vector component along b
19100
+ */
19101
+ vy?: number;
19102
+ [k: string]: unknown;
19103
+ } | {
19104
+ /**
19105
+ * Source bulk material id used to generate the slab
19106
+ */
19107
+ bulkId?: string;
19108
+ [k: string]: unknown;
19109
+ };
19110
+ };
19111
+ /**
19112
+ * @minItems 3
19113
+ * @maxItems 3
19114
+ */
19115
+ coordinate: [number, number, number];
19116
+ element: {
19117
+ chemical_element: "H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "K" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og";
19118
+ } | {
19119
+ /**
19120
+ * Extra elements, used for convenience purposed
19121
+ */
19122
+ chemical_element: "X" | "Vac";
19123
+ };
19124
+ }
19125
+ ];
19126
+ /**
19127
+ * Available methods for merging components
19128
+ */
19129
+ merge_method: "ADD" | "REPLACE" | "YIELD";
19130
+ }
17861
19131
  /** Schema dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json */
17862
19132
  /**
17863
19133
  * An adatom point defect configuration where an atom is added to a surface site on a slab.
@@ -52450,7 +53720,7 @@ export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object" | "arra
52450
53720
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52451
53721
  * via the `definition` "ScalarPropertyEnum".
52452
53722
  */
52453
- export type ScalarPropertyEnum = "fermi_energy" | "formation_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
53723
+ export type ScalarPropertyEnum = "fermi_energy" | "formation_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "interfacial_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
52454
53724
  /**
52455
53725
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52456
53726
  * via the `definition` "NonScalarPropertyEnum".
@@ -55697,6 +56967,12 @@ export interface HOMOEnergyPropertySchema {
55697
56967
  units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
55698
56968
  value: number;
55699
56969
  }
56970
+ /** Schema dist/js/schema/properties_directory/scalar/interfacial_energy.json */
56971
+ export interface InterfacialEnergyPropertySchema {
56972
+ name: "interfacial_energy";
56973
+ units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
56974
+ value: number;
56975
+ }
55700
56976
  /** Schema dist/js/schema/properties_directory/scalar/ionization_potential.json */
55701
56977
  export interface IonizationPotentialScalarPropertySchema {
55702
56978
  name: "ionization_potential";
@@ -56406,6 +57682,10 @@ export interface PropertyHolderSchema {
56406
57682
  name: "surface_energy";
56407
57683
  units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
56408
57684
  value: number;
57685
+ } | {
57686
+ name: "interfacial_energy";
57687
+ units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
57688
+ value: number;
56409
57689
  } | {
56410
57690
  name: "thermal_correction_to_energy";
56411
57691
  units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";