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-0.0000054033351128359714, + -0.000002403334124841945, + 0, + 1.3915428649563715, + 0 + ], + [ + -0.0000018466672748265455, + -3.9333346287108985e-7, + 8.63333617692249e-7, + 0, + 0, + 1.3915430182897548 + ] + ], + "compliance_tensor": [ + [ + 21424.8, + -10615, + -10615, + 0, + 0, + 0 + ], + [ + -10615, + 21424.8, + -10615, + 0, + 0, + 0 + ], + [ + -10615, + -10615, + 21424.8, + 0, + 0, + 0 + ], + [ + 0, + 0, + 0, + 718.6, + 0, + 0 + ], + [ + 0, + 0, + 0, + 0, + 718.6, + 0 + ], + [ + 0, + 0, + 0, + 0, + 0, + 718.6 + ] + ], + "warnings": [ + "c11 and c12 are within 5% or c12 is greater than c11", + "c11 and c13 are within 5% or c13 is greater than c11", + "c11 and c23 are within 5% or c23 is greater than c11", + "One or more K, G below 2 GPa" + ], + "nsites": 1 + }, + "piezo": null, + "diel": null, + "deprecated": false, + "full_formula": "Cs1" +} \ No newline at end of file diff --git a/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json b/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json new file mode 100644 index 000000000..59c5dbada --- /dev/null +++ b/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json @@ -0,0 +1,2803 @@ +{ + "$id": "apse/db/materials-project/2025.9.25/summary", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Materials Project Schema", + "description": "JSON schema for Materials Project API summary endpoint response", + "type": "object", + "required": [ + "builder_meta", + "nsites", + "elements", + "nelements", + "composition", + "composition_reduced", + "formula_pretty", + "formula_anonymous", + "chemsys", + "volume", + "density", + "density_atomic", + "symmetry", + "material_id", + "deprecated", + "last_updated", + "origins", + "warnings", + "structure", + "property_name", + "task_ids", + "uncorrected_energy_per_atom", + "energy_per_atom", + "formation_energy_per_atom", + "energy_above_hull", + "is_stable", + "decomposes_to", + "xas", + "band_gap", + "cbm", + "vbm", + "efermi", + "is_gap_direct", + "is_metal", + "bandstructure", + "dos", + "is_magnetic", + "ordering", + "total_magnetization", + "total_magnetization_normalized_vol", + "total_magnetization_normalized_formula_units", + "num_magnetic_sites", + "num_unique_magnetic_sites", + "types_of_magnetic_species", + "bulk_modulus", + "shear_modulus", + "universal_anisotropy", + "homogeneous_poisson", + "possible_species", + "has_props", + "theoretical", + "database_IDs" + ], + "definitions": { + "bandstructure_data": { + "type": "object", + "required": [ + "task_id", + "band_gap", + "cbm", + "vbm", + "efermi", + "is_gap_direct", + "is_metal", + "magnetic_ordering", + "equivalent_labels", + "nbands", + "direct_gap" + ], + "properties": { + "task_id": { + "type": "string" + }, + "band_gap": { + "type": "number" + }, + "cbm": { + "oneOf": [ + { + "type": "object", + "properties": { + "band_index": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "kpoint_index": { + "type": "array", + "items": { + "type": "number" + } + }, + "kpoint": { + "type": "object", + "required": [ + "lattice", + "fcoords", + "ccoords", + "label", + "@module", + "@class" + ], + "properties": { + "lattice": { + "type": "object", + "required": [ + "@module", + "@class", + "matrix", + "pbc" + ], + "properties": { + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + }, + "matrix": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + }, + "pbc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "boolean" + } + } + } + }, + "fcoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "ccoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "label": { + "type": [ + "string", + "null" + ] + }, + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + } + } + }, + "energy": { + "type": "number" + }, + "projections": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + } + } + }, + "required": [ + "band_index", + "kpoint_index", + "kpoint", + "energy", + "projections" + ] + }, + { + "type": "null" + } + ] + }, + "vbm": { + "oneOf": [ + { + "type": "object", + "properties": { + "band_index": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "kpoint_index": { + "type": "array", + "items": { + "type": "number" + } + }, + "kpoint": { + "type": "object", + "required": [ + "lattice", + "fcoords", + "ccoords", + "label", + "@module", + "@class" + ], + "properties": { + "lattice": { + "type": "object", + "required": [ + "@module", + "@class", + "matrix", + "pbc" + ], + "properties": { + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + }, + "matrix": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + }, + "pbc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "boolean" + } + } + } + }, + "fcoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "ccoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "label": { + "type": [ + "string", + "null" + ] + }, + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + } + } + }, + "energy": { + "type": "number" + }, + "projections": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + } + } + }, + "required": [ + "band_index", + "kpoint_index", + "kpoint", + "energy", + "projections" + ] + }, + { + "type": "null" + } + ] + }, + "efermi": { + "type": [ + "number", + "null" + ] + }, + "is_gap_direct": { + "type": "boolean" + }, + "is_metal": { + "type": "boolean" + }, + "magnetic_ordering": { + "type": "string" + }, + "equivalent_labels": { + "type": "object", + "additionalProperties": { + "type": "object", + "additionalProperties": { + "type": "object", + "additionalProperties": { + "type": "string" + } + } + } + }, + "nbands": { + "type": "number" + }, + "direct_gap": { + "type": "number" + } + } + }, + "band_extrema": { + "type": "object", + "required": [ + "band_index", + "kpoint_index", + "kpoint", + "energy", + "projections" + ], + "properties": { + "band_index": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "kpoint_index": { + "type": "array", + "items": { + "type": "number" + } + }, + "kpoint": { + "type": "object", + "required": [ + "lattice", + "fcoords", + "ccoords", + "label", + "@module", + "@class" + ], + "properties": { + "lattice": { + "type": "object", + "required": [ + "@module", + "@class", + "matrix", + "pbc" + ], + "properties": { + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + }, + "matrix": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + }, + "pbc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "boolean" + } + } + } + }, + "fcoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "ccoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "label": { + "type": [ + "string", + "null" + ] + }, + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + } + } + }, + "energy": { + "type": "number" + }, + "projections": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + } + } + } + }, + "kpoint": { + "type": "object", + "required": [ + "lattice", + "fcoords", + "ccoords", + "label", + "@module", + "@class" + ], + "properties": { + "lattice": { + "type": "object", + "required": [ + "@module", + "@class", + "matrix", + "pbc" + ], + "properties": { + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + }, + "matrix": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + }, + "pbc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "boolean" + } + } + } + }, + "fcoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "ccoords": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "label": { + "type": [ + "string", + "null" + ] + }, + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + } + } + }, + "dos_data": { + "type": "object", + "required": [ + "task_id", + "band_gap", + "cbm", + "vbm", + "efermi", + "spin_polarization" + ], + "properties": { + "task_id": { + "type": "string" + }, + "band_gap": { + "type": "number" + }, + "cbm": { + "type": [ + "number", + "null" + ] + }, + "vbm": { + "type": [ + "number", + "null" + ] + }, + "efermi": { + "type": "number" + }, + "spin_polarization": { + "type": [ + "number", + "null" + ] + } + } + } + }, + "properties": { + "builder_meta": { + "type": "object", + "required": [ + "emmet_version", + "pymatgen_version", + "run_id", + "database_version", + "build_date", + "license" + ], + "properties": { + "emmet_version": { + "type": "string", + "description": "Version of emmet library used" + }, + "pymatgen_version": { + "type": "string", + "description": "Version of pymatgen library used" + }, + "run_id": { + "type": "string", + "description": "Unique identifier for the calculation run" + }, + "batch_id": { + "type": [ + "string", + "null" + ], + "description": "Batch identifier for grouped calculations" + }, + "database_version": { + "type": "string", + "description": "Version of the Materials Project database" + }, + "build_date": { + "type": "string", + "format": "date-time", + "description": "Date when the calculation was performed" + }, + "license": { + "type": "string", + "description": "License information for the data" + } + } + }, + "nsites": { + "type": "integer", + "description": "Number of sites in the structure" + }, + "elements": { + "type": "array", + "description": "List of chemical elements in the material", + "items": { + "type": "string" + } + }, + "nelements": { + "type": "integer", + "description": "Number of unique elements" + }, + "composition": { + "type": "object", + "description": "Chemical composition as element: count mapping", + "additionalProperties": { + "type": "number" + } + }, + "composition_reduced": { + "type": "object", + "description": "Reduced chemical composition", + "additionalProperties": { + "type": "number" + } + }, + "formula_pretty": { + "type": "string", + "description": "Human-readable chemical formula" + }, + "formula_anonymous": { + "type": "string", + "description": "Anonymous chemical formula" + }, + "chemsys": { + "type": "string", + "description": "Chemical system identifier" + }, + "volume": { + "type": "number", + "description": "Unit cell volume in cubic Angstroms" + }, + "density": { + "type": "number", + "description": "Material density in g/cm³" + }, + "density_atomic": { + "type": "number", + "description": "Atomic density" + }, + "symmetry": { + "type": "object", + "required": [ + "crystal_system", + "symbol", + "number", + "point_group", + "symprec", + "angle_tolerance", + "version" + ], + "properties": { + "crystal_system": { + "type": "string", + "description": "Crystal system classification" + }, + "symbol": { + "type": "string", + "description": "Space group symbol" + }, + "hall": { + "type": [ + "string", + "null" + ], + "description": "Hall symbol" + }, + "number": { + "type": "integer", + "description": "Space group number" + }, + "point_group": { + "type": "string", + "description": "Point group symbol" + }, + "symprec": { + "type": "number", + "description": "Symmetry precision tolerance" + }, + "angle_tolerance": { + "type": "number", + "description": "Angle tolerance for symmetry analysis" + }, + "version": { + "type": "string", + "description": "Version of symmetry analysis software" + } + } + }, + "material_id": { + "type": "string", + "description": "Unique Materials Project identifier" + }, + "deprecated": { + "type": "boolean", + "description": "Whether this material entry is deprecated" + }, + "deprecation_reasons": { + "type": [ + "array", + "null" + ], + "description": "Reasons for deprecation if applicable", + "items": { + "type": "string" + } + }, + "last_updated": { + "type": "string", + "format": "date-time", + "description": "Last update timestamp" + }, + "origins": { + "type": "array", + "items": { + "type": "object", + "required": [ + "name", + "task_id", + "last_updated" + ], + "properties": { + "name": { + "type": "string", + "description": "Origin name (e.g., structure, energy, magnetism)" + }, + "task_id": { + "type": "string", + "description": "Task identifier for this origin" + }, + "last_updated": { + "type": "string", + "format": "date-time", + "description": "Last update for this origin" + } + } + } + }, + "warnings": { + "type": "array", + "description": "Warning messages", + "items": { + "type": "string" + } + }, + "structure": { + "type": "object", + "required": [ + "@module", + "@class", + "charge", + "lattice", + "properties", + "sites" + ], + "properties": { + "@module": { + "type": "string", + "description": "Python module name" + }, + "@class": { + "type": "string", + "description": "Python class name" + }, + "charge": { + "type": "number", + "description": "Total charge of the structure" + }, + "lattice": { + "type": "object", + "required": [ + "matrix", + "pbc", + "a", + "b", + "c", + "alpha", + "beta", + "gamma", + "volume" + ], + "properties": { + "matrix": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "description": "Lattice matrix", + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + }, + "pbc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "description": "Periodic boundary conditions", + "items": { + "type": "boolean" + } + }, + "a": { + "type": "number", + "description": "Lattice parameter a" + }, + "b": { + "type": "number", + "description": "Lattice parameter b" + }, + "c": { + "type": "number", + "description": "Lattice parameter c" + }, + "alpha": { + "type": "number", + "description": "Lattice angle alpha" + }, + "beta": { + "type": "number", + "description": "Lattice angle beta" + }, + "gamma": { + "type": "number", + "description": "Lattice angle gamma" + }, + "volume": { + "type": "number", + "description": "Unit cell volume" + } + } + }, + "properties": { + "type": "object", + "description": "Additional structure properties" + }, + "sites": { + "type": "array", + "items": { + "type": "object", + "required": [ + "species", + "abc", + "label", + "xyz" + ], + "properties": { + "species": { + "type": "array", + "items": { + "type": "object", + "required": [ + "element", + "occu" + ], + "properties": { + "element": { + "type": "string", + "description": "Chemical element" + }, + "occu": { + "type": "number", + "description": "Occupancy" + } + } + } + }, + "abc": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "description": "Fractional coordinates", + "items": { + "type": "number" + } + }, + "properties": { + "type": "object", + "properties": { + "magmom": { + "type": "number", + "description": "Magnetic moment" + } + } + }, + "label": { + "type": "string", + "description": "Site label" + }, + "xyz": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "description": "Cartesian coordinates", + "items": { + "type": "number" + } + } + } + } + } + } + }, + "property_name": { + "type": "string", + "description": "Name of the property endpoint" + }, + "task_ids": { + "type": "array", + "description": "List of task identifiers", + "items": { + "type": "string" + } + }, + "uncorrected_energy_per_atom": { + "type": "number", + "description": "Uncorrected energy per atom in eV" + }, + "energy_per_atom": { + "type": "number", + "description": "Energy per atom in eV" + }, + "formation_energy_per_atom": { + "type": "number", + "description": "Formation energy per atom in eV" + }, + "energy_above_hull": { + "type": "number", + "description": "Energy above convex hull in eV" + }, + "is_stable": { + "type": "boolean", + "description": "Whether the material is thermodynamically stable" + }, + "equilibrium_reaction_energy_per_atom": { + "type": [ + "number", + "null" + ], + "description": "Equilibrium reaction energy per atom in eV" + }, + "decomposes_to": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "object", + "required": [ + "material_id", + "formula", + "amount" + ], + "properties": { + "material_id": { + "type": "string", + "description": "Material ID of decomposition product" + }, + "formula": { + "type": "string", + "description": "Formula of decomposition product" + }, + "amount": { + "type": "number", + "description": "Amount of decomposition product" + } + } + } + }, + { + "type": "null" + } + ] + }, + "xas": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "object", + "required": [ + "edge", + "absorbing_element", + "spectrum_type" + ], + "properties": { + "edge": { + "type": "string", + "description": "XAS edge type (K, L, M, etc.)" + }, + "absorbing_element": { + "type": "string", + "description": "Element for XAS absorption" + }, + "spectrum_type": { + "type": "string", + "description": "Type of XAS spectrum (XANES, EXAFS, XAFS)" + } + } + } + }, + { + "type": "null" + } + ] + }, + "grain_boundaries": { + "type": [ + "object", + "null" + ], + "description": "Grain boundary information" + }, + "band_gap": { + "type": "number", + "description": "Band gap in eV" + }, + "cbm": { + "type": [ + "number", + "null" + ], + "description": "Conduction band minimum in eV" + }, + "vbm": { + "type": [ + "number", + "null" + ], + "description": "Valence band maximum in eV" + }, + "efermi": { + "type": [ + "number", + "null" + ], + "description": "Fermi energy in eV" + }, + "is_gap_direct": { + "type": "boolean", + "description": "Whether the band gap is direct" + }, + "is_metal": { + "type": "boolean", + "description": "Whether the material is metallic" + }, + "es_source_calc_id": { + "type": [ + "string", + "null" + ], + "description": "Source calculation ID for electronic structure" + }, + "bandstructure": { + "oneOf": [ + { + "type": "object", + "properties": { + 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"description": "Total energy" + }, + "e_ionic": { + "type": [ + "number", + "null" + ], + "description": "Ionic energy" + }, + "e_electronic": { + "type": [ + "number", + "null" + ], + "description": "Electronic energy" + }, + "n": { + "type": [ + "number", + "null" + ], + "description": "Refractive index" + }, + "e_ij_max": { + "type": [ + "number", + "null" + ], + "description": "Maximum elastic constant" + }, + "weighted_surface_energy_EV_PER_ANG2": { + "type": [ + "number", + "null" + ], + "description": "Weighted surface energy in eV/Ų" + }, + "weighted_surface_energy": { + "type": [ + "number", + "null" + ], + "description": "Weighted surface energy" + }, + "weighted_work_function": { + "type": [ + "number", + "null" + ], + "description": "Weighted work function" + }, + "surface_anisotropy": { + "type": [ + "number", + "null" + ], + "description": "Surface anisotropy" + }, + "shape_factor": { + "type": [ + "number", + "null" + ], + "description": "Shape factor" + }, + "has_reconstructed": { + "type": [ + "boolean", + "null" + ], + "description": "Whether surface has reconstruction" + }, + "possible_species": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "string" + } + }, + { + "type": "null" + } + ], + "description": "Possible ionic species" + }, + "has_props": { + "type": "object", + "required": [ + "materials", + "thermo", + "xas", + "grain_boundaries", + "chemenv", + "electronic_structure", + "absorption", + "bandstructure", + "dos", + "magnetism", + "elasticity", + "dielectric", + "piezoelectric", + "surface_properties", + "oxi_states", + "provenance", + "charge_density", + "eos", + "phonon", + "insertion_electrodes", + "substrates" + ], + "properties": { + "materials": { + "type": "boolean" + }, + "thermo": { + "type": "boolean" + }, + "xas": { + "type": "boolean" + }, + "grain_boundaries": { + "type": "boolean" + }, + "chemenv": { + "type": "boolean" + }, + "electronic_structure": { + "type": "boolean" + }, + "absorption": { + "type": "boolean" + }, + "bandstructure": { + "type": "boolean" + }, + "dos": { + "type": "boolean" + }, + "magnetism": { + "type": "boolean" + }, + "elasticity": { + "type": "boolean" + }, + "dielectric": { + "type": "boolean" + }, + "piezoelectric": { + "type": "boolean" + }, + "surface_properties": { + "type": "boolean" + }, + "oxi_states": { + "type": "boolean" + }, + "provenance": { + "type": "boolean" + }, + "charge_density": { + "type": "boolean" + }, + "eos": { + "type": "boolean" + }, + "phonon": { + "type": "boolean" + }, + "insertion_electrodes": { + "type": "boolean" + }, + "substrates": { + "type": "boolean" + } + } + }, + "theoretical": { + "type": "boolean", + "description": "Whether this is a theoretical material" + }, + "database_IDs": { + "type": "object", + "properties": { + "icsd": { + "type": "array", + "description": "ICSD database identifiers", + "items": { + "type": "string" + } + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/apse/db/materials_project/legacy/material.json b/dist/js/schema/apse/db/materials_project/legacy/material.json new file mode 100644 index 000000000..06fc6abfd --- /dev/null +++ b/dist/js/schema/apse/db/materials_project/legacy/material.json @@ -0,0 +1,297 @@ +{ + "$id": "apse/db/materials-project/legacy/material", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Materials Project Legacy Material schema", + "description": "JSON schema for Materials Project API legacy material endpoint response", + "type": "object", + "required": [ + "material_id", + "energy", + "energy_per_atom", + "volume", + "formation_energy_per_atom", + "nsites", + "unit_cell_formula", + "pretty_formula", + "is_hubbard", + "elements", + "nelements", + "e_above_hull", + "hubbards", + "is_compatible", + "spacegroup", + "task_ids", + "band_gap", + "density", + "icsd_ids", + "cif", + "total_magnetization", + "oxide_type", + "tags", + "deprecated", + "full_formula" + ], + "properties": { + "energy": { + "type": "number", + "description": "Total energy" + }, + "energy_per_atom": { + "type": "number", + "description": "Energy per atom" + }, + "volume": { + "type": "number", + "description": "Unit cell volume" + }, + "formation_energy_per_atom": { + "type": "number", + "description": "Formation energy per atom" + }, + "nsites": { + "type": "integer", + "description": "Number of sites in unit cell" + }, + "unit_cell_formula": { + "type": "object", + "description": "Unit cell formula as element counts", + "additionalProperties": { + "type": "number" + } + }, + "pretty_formula": { + "type": "string", + "description": "Pretty formatted chemical formula" + }, + "is_hubbard": { + "type": "boolean", + "description": "Whether Hubbard U correction was applied" + }, + "elements": { + "type": "array", + "description": "List of elements in the material", + "items": { + "type": "string" + } + }, + "nelements": { + "type": "integer", + "description": "Number of distinct elements" + }, + "e_above_hull": { + "type": [ + "number", + "null" + ], + "description": "Energy above convex hull" + }, + "hubbards": { + "type": "object", + "description": "Hubbard U values", + "additionalProperties": true + }, + "is_compatible": { + "type": "boolean", + "description": "Whether material is compatible" + }, + "spacegroup": { + "type": "object", + "description": "Spacegroup information", + "properties": { + "symprec": { + "type": "number" + }, + "source": { + "type": "string" + }, + "symbol": { + "type": "string" + }, + "number": { + "type": "integer" + }, + "point_group": { + "type": "string" + }, + "crystal_system": { + "type": "string" + }, + "hall": { + "type": "string" + } + } + }, + "task_ids": { + "type": "array", + "description": "List of task IDs", + "items": { + "type": "string" + } + }, + "band_gap": { + "type": "number", + "description": "Band gap value" + }, + "density": { + "type": "number", + "description": "Material density" + }, + "icsd_id": { + "type": [ + "integer", + "null" + ], + "description": "ICSD ID (single)" + }, + "icsd_ids": { + "type": "array", + "description": "List of ICSD IDs", + "items": { + "type": "integer" + } + }, + "cif": { + "type": "string", + "description": "CIF file content" + }, + "total_magnetization": { + "type": "number", + "description": "Total magnetization" + }, + "material_id": { + "type": "string", + "description": "Material ID from Materials Project" + }, + "oxide_type": { + "type": "string", + "description": "Oxide type classification" + }, + "tags": { + "type": "array", + "description": "Material tags/names", + "items": { + "type": "string" + } + }, + "elasticity": { + "type": [ + "object", + "null" + ], + "description": "Elasticity data", + "properties": { + "G_Reuss": { + "type": "number", + "description": "Reuss shear modulus in GPa" + }, + "G_VRH": { + "type": "number", + "description": "Voigt-Reuss-Hill shear modulus in GPa" + }, + "G_Voigt": { + "type": "number", + "description": "Voigt shear modulus in GPa" + }, + "G_Voigt_Reuss_Hill": { + "type": "number", + "description": "Voigt-Reuss-Hill shear modulus in GPa (alternative field)" + }, + "K_Reuss": { + "type": "number", + "description": "Reuss bulk modulus in GPa" + }, + "K_VRH": { + "type": "number", + "description": "Voigt-Reuss-Hill bulk modulus in GPa" + }, + "K_Voigt": { + "type": "number", + "description": "Voigt bulk modulus in GPa" + }, + "K_Voigt_Reuss_Hill": { + "type": "number", + "description": "Voigt-Reuss-Hill bulk modulus in GPa (alternative field)" + }, + "elastic_anisotropy": { + "type": "number", + "description": "Elastic anisotropy" + }, + "elastic_tensor": { + "type": "array", + "description": "6x6 elastic tensor in GPa", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "homogeneous_poisson": { + "type": "number", + "description": "Homogeneous Poisson ratio" + }, + "poisson_ratio": { + "type": "number", + "description": "Poisson ratio" + }, + "universal_anisotropy": { + "type": "number", + "description": "Universal elastic anisotropy" + }, + "elastic_tensor_original": { + "type": "array", + "description": "Original 6x6 elastic tensor in GPa", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "compliance_tensor": { + "type": "array", + "description": "6x6 compliance tensor in GPa^-1", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "warnings": { + "type": "array", + "description": "Warnings about elastic properties", + "items": { + "type": "string" + } + }, + "nsites": { + "type": "integer", + "description": "Number of sites in the structure" + } + } + }, + "piezo": { + "type": [ + "object", + "null" + ], + "description": "Piezoelectric data" + }, + "diel": { + "type": [ + "object", + "null" + ], + "description": "Dielectric data" + }, + "deprecated": { + "type": "boolean", + "description": "Whether material is deprecated" + }, + "full_formula": { + "type": "string", + "description": "Full chemical formula" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/apse/db/third_party_sources.json b/dist/js/schema/apse/db/third_party_sources.json new file mode 100644 index 000000000..259e4e98a --- /dev/null +++ b/dist/js/schema/apse/db/third_party_sources.json @@ -0,0 +1,20 @@ +{ + "$id": "apse/db/third-party-sources", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "third party sources", + "type": "object", + "required": [ + "source" + ], + "properties": { + "source": { + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material.json b/dist/js/schema/material.json index 89ee96dc4..a16cbff69 100644 --- a/dist/js/schema/material.json +++ b/dist/js/schema/material.json @@ -604,8 +604,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -621,7 +621,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json b/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json index b82025efe..699c08d4f 100644 --- a/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +++ b/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json @@ -822,8 +822,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -839,7 +839,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1613,8 +1619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1630,7 +1636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2655,8 +2667,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2672,7 +2684,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3446,8 +3464,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3463,7 +3481,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -4447,8 +4471,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -4464,7 +4488,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -5238,8 +5268,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -5255,7 +5285,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -6280,8 +6316,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -6297,7 +6333,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7071,8 +7113,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7088,7 +7130,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7899,8 +7947,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7916,7 +7964,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json b/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json index 2c2fb212e..702e17513 100644 --- a/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +++ b/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json @@ -822,8 +822,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -839,7 +839,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1613,8 +1619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1630,7 +1636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2655,8 +2667,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2672,7 +2684,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3446,8 +3464,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3463,7 +3481,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -4447,8 +4471,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -4464,7 +4488,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -5238,8 +5268,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -5255,7 +5285,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -6280,8 +6316,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -6297,7 +6333,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7071,8 +7113,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7088,7 +7130,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7899,8 +7947,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7916,7 +7964,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json b/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json index 5283245ec..3f587e324 100644 --- a/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +++ b/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json @@ -819,8 +819,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -836,7 +836,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1610,8 +1616,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1627,7 +1633,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2419,8 +2431,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2436,7 +2448,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3371,8 +3389,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3388,7 +3406,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json b/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json index c0776db57..b6e64bf17 100644 --- a/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +++ b/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json @@ -834,8 +834,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -851,7 +851,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1625,8 +1631,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1642,7 +1648,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2667,8 +2679,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2684,7 +2696,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3458,8 +3476,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3475,7 +3493,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -4459,8 +4483,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -4476,7 +4500,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -5250,8 +5280,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -5267,7 +5297,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -6292,8 +6328,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -6309,7 +6345,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7083,8 +7125,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7100,7 +7142,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -7911,8 +7959,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -7928,7 +7976,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json b/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json index 85ee376d8..398a9fc00 100644 --- a/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +++ b/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json @@ -819,8 +819,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -836,7 +836,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1610,8 +1616,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1627,7 +1633,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2622,8 +2634,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2639,7 +2651,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3413,8 +3431,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3430,7 +3448,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -4220,8 +4244,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -4237,7 +4261,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -5257,8 +5287,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -5274,7 +5304,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json b/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json index 42f7dc626..6d68e316b 100644 --- a/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +++ b/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json @@ -820,8 +820,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -837,7 +837,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1611,8 +1617,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1628,7 +1634,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2623,8 +2635,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2640,7 +2652,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -3414,8 +3432,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -3431,7 +3449,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -4221,8 +4245,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -4238,7 +4262,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -5258,8 +5288,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -5275,7 +5305,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json index d3a35b177..93ad90e5d 100644 --- a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +++ b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json @@ -619,8 +619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -636,7 +636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json index 47b941fc2..ad2e05dd7 100644 --- a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +++ b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json @@ -619,8 +619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -636,7 +636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1386,8 +1392,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1403,7 +1409,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json index f382ee350..5fddc05a7 100644 --- a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +++ b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json @@ -619,8 +619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -636,7 +636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1386,8 +1392,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1403,7 +1409,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json index 527d177d1..a5e52772c 100644 --- a/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +++ b/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json @@ -619,8 +619,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -636,7 +636,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json b/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json index bfd9de98a..a4239cbce 100644 --- a/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +++ b/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json @@ -605,8 +605,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -622,7 +622,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json b/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json index fc15448a8..86e30ef43 100644 --- a/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +++ b/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json @@ -971,8 +971,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -988,7 +988,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1762,8 +1768,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1779,7 +1785,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2588,8 +2600,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2605,7 +2617,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json b/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json index 0c5dbda7a..9b52c64a8 100644 --- a/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +++ b/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json @@ -956,8 +956,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -973,7 +973,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1747,8 +1753,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1764,7 +1770,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json b/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json index f6419ee53..796abf25d 100644 --- a/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +++ b/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json @@ -804,8 +804,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -821,7 +821,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1595,8 +1601,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1612,7 +1618,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json b/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json index b6adb46c3..f7fc71cd5 100644 --- a/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +++ b/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json @@ -849,8 +849,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -866,7 +866,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1640,8 +1646,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1657,7 +1663,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json b/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json index dc3184852..7fdf94c43 100644 --- a/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +++ b/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json @@ -620,8 +620,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -637,7 +637,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1387,8 +1393,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1404,7 +1410,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json index 5db5d53cc..adb26a737 100644 --- a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +++ b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json @@ -615,8 +615,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -632,7 +632,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json index 4006566c4..22ae88764 100644 --- a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +++ b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json @@ -616,8 +616,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -633,7 +633,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json index 6398f8822..b3003274c 100644 --- a/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +++ b/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json @@ -614,8 +614,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -631,7 +631,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json b/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json index aad5bdd81..a81373a74 100644 --- a/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +++ b/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json @@ -605,8 +605,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -622,7 +622,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json b/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json index c2b5fe195..279e550a7 100644 --- a/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +++ b/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json @@ -633,8 +633,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -650,7 +650,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json b/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json index e9edfd4f1..e5d6cd933 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +++ b/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json @@ -626,8 +626,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -643,7 +643,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json b/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json index 86517cb78..58b574e69 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +++ b/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json @@ -941,8 +941,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -958,7 +958,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json index 28f49a516..ee03e7048 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +++ b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json @@ -614,8 +614,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -631,7 +631,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json index ccb1393e3..c06daa812 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +++ b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json @@ -615,8 +615,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -632,7 +632,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json index 4971ca91b..ad4d84d8e 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +++ b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json @@ -615,8 +615,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -632,7 +632,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json index 40f92ca30..be2528c37 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +++ b/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json @@ -615,8 +615,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -632,7 +632,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json index 91c82c6e5..6bd7d45a0 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +++ b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json @@ -788,8 +788,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -805,7 +805,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json index 23cfca932..666869a9f 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +++ b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json @@ -788,8 +788,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -805,7 +805,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json index b34a2c2e1..bc7883150 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +++ b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json @@ -789,8 +789,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -806,7 +806,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json index d58c96464..936799fbd 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +++ b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json @@ -631,8 +631,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -648,7 +648,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json index 3a00a14fa..ff91a0a02 100644 --- a/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +++ b/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json @@ -819,8 +819,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -836,7 +836,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -1610,8 +1616,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -1627,7 +1633,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", @@ -2439,8 +2451,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -2456,7 +2468,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json b/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json index 004d277bf..120101bbb 100644 --- a/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +++ b/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json @@ -610,8 +610,8 @@ "type": "object", "required": [ "id", - "source", - "origin" + "origin", + "source" ], "properties": { "id": { @@ -627,7 +627,13 @@ }, "source": { "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", - "type": "string" + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] }, "origin": { "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).", diff --git a/dist/js/schemas.json b/dist/js/schemas.json index de793fd80..788fd529c 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$id":"apse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. 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If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. 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(bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"apse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. 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Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. 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For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. 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Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"apse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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+ /** + * Date when the calculation was performed + */ + build_date: string; + /** + * License information for the data + */ + license: string; + }; + /** + * Number of sites in the structure + */ + nsites: number; + /** + * List of chemical elements in the material + */ + elements: string[]; + /** + * Number of unique elements + */ + nelements: number; + /** + * Chemical composition as element: count mapping + */ + composition: { + [k: string]: number; + }; + /** + * Reduced chemical composition + */ + composition_reduced: { + [k: string]: number; + }; + /** + * Human-readable chemical formula + */ + formula_pretty: string; + /** + * Anonymous chemical formula + */ + formula_anonymous: string; + /** + * Chemical system identifier + */ + chemsys: string; + /** + * Unit cell volume in cubic Angstroms + */ + volume: number; + /** + * Material density in g/cm³ + */ + density: number; + /** + * Atomic density + */ + density_atomic: number; + symmetry: { + /** + * Crystal system classification + */ + crystal_system: string; + /** + * Space group symbol + */ + symbol: string; + /** + * Hall symbol + */ + hall?: string | null; + /** + * Space group number + */ + number: number; + /** + * Point group symbol + */ + point_group: string; + /** + * Symmetry precision tolerance + */ + symprec: number; + /** + * Angle tolerance for symmetry analysis + */ + angle_tolerance: number; + /** + * Version of symmetry analysis software + */ + version: string; + }; + /** + * Unique Materials Project identifier + */ + material_id: string; + /** + * Whether this material entry is deprecated + */ + deprecated: boolean; + /** + * Reasons for deprecation if applicable + */ + deprecation_reasons?: string[] | null; + /** + * Last update timestamp + */ + last_updated: string; + origins: { + /** + * Origin name (e.g., structure, energy, magnetism) + */ + name: string; + /** + * Task identifier for this origin + */ + task_id: string; + /** + * Last update for this origin + */ + last_updated: string; + }[]; + /** + * Warning messages + */ + warnings: string[]; + structure: { + /** + * Python module name + */ + "@module": string; + /** + * Python class name + */ + "@class": string; + /** + * Total charge of the structure + */ + charge: number; + lattice: { + /** + * Lattice matrix + * + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * Periodic boundary conditions + * + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + /** + * Lattice parameter a + */ + a: number; + /** + * Lattice parameter b + */ + b: number; + /** + * Lattice parameter c + */ + c: number; + /** + * Lattice angle alpha + */ + alpha: number; + /** + * Lattice angle beta + */ + beta: number; + /** + * Lattice angle gamma + */ + gamma: number; + /** + * Unit cell volume + */ + volume: number; + }; + /** + * Additional structure properties + */ + properties: {}; + sites: { + species: { + /** + * Chemical element + */ + element: string; + /** + * Occupancy + */ + occu: number; + }[]; + /** + * Fractional coordinates + * + * @minItems 3 + * @maxItems 3 + */ + abc: [number, number, number]; + properties?: { + /** + * Magnetic moment + */ + magmom?: number; + }; + /** + * Site label + */ + label: string; + /** + * Cartesian coordinates + * + * @minItems 3 + * @maxItems 3 + */ + xyz: [number, number, number]; + }[]; + }; + /** + * Name of the property endpoint + */ + property_name: string; + /** + * List of task identifiers + */ + task_ids: string[]; + /** + * Uncorrected energy per atom in eV + */ + uncorrected_energy_per_atom: number; + /** + * Energy per atom in eV + */ + energy_per_atom: number; + /** + * Formation energy per atom in eV + */ + formation_energy_per_atom: number; + /** + * Energy above convex hull in eV + */ + energy_above_hull: number; + /** + * Whether the material is thermodynamically stable + */ + is_stable: boolean; + /** + * Equilibrium reaction energy per atom in eV + */ + equilibrium_reaction_energy_per_atom?: number | null; + decomposes_to: { + /** + * Material ID of decomposition product + */ + material_id: string; + /** + * Formula of decomposition product + */ + formula: string; + /** + * Amount of decomposition product + */ + amount: number; + }[] | null; + xas: { + /** + * XAS edge type (K, L, M, etc.) + */ + edge: string; + /** + * Element for XAS absorption + */ + absorbing_element: string; + /** + * Type of XAS spectrum (XANES, EXAFS, XAFS) + */ + spectrum_type: string; + }[] | null; + /** + * Grain boundary information + */ + grain_boundaries?: {} | null; + /** + * Band gap in eV + */ + band_gap: number; + /** + * Conduction band minimum in eV + */ + cbm: number | null; + /** + * Valence band maximum in eV + */ + vbm: number | null; + /** + * Fermi energy in eV + */ + efermi: number | null; + /** + * Whether the band gap is direct + */ + is_gap_direct: boolean; + /** + * Whether the material is metallic + */ + is_metal: boolean; + /** + * Source calculation ID for electronic structure + */ + es_source_calc_id?: string | null; + bandstructure: { + setyawan_curtarolo?: { + task_id: string; + band_gap: number; + cbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + vbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + efermi: number | null; + is_gap_direct: boolean; + is_metal: boolean; + magnetic_ordering: string; + equivalent_labels: { + [k: string]: { + [k: string]: { + [k: string]: string; + }; + }; + }; + nbands: number; + direct_gap: number; + } | null; + hinuma?: { + task_id: string; + band_gap: number; + cbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + vbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + efermi: number | null; + is_gap_direct: boolean; + is_metal: boolean; + magnetic_ordering: string; + equivalent_labels: { + [k: string]: { + [k: string]: { + [k: string]: string; + }; + }; + }; + nbands: number; + direct_gap: number; + } | null; + latimer_munro?: { + task_id: string; + band_gap: number; + cbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + vbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + efermi: number | null; + is_gap_direct: boolean; + is_metal: boolean; + magnetic_ordering: string; + equivalent_labels: { + [k: string]: { + [k: string]: { + [k: string]: string; + }; + }; + }; + nbands: number; + direct_gap: number; + } | null; + } | null; + dos: { + total?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + elemental?: { + [k: string]: { + total?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + s?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + p?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + d?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + }; + }; + orbital?: { + s?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + p?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + d?: { + [k: string]: { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; + }; + }; + }; + /** + * Magnetic ordering type + */ + magnetic_ordering?: string; + } | null; + /** + * Density of states for spin up + */ + dos_energy_up?: {} | null; + /** + * Density of states for spin down + */ + dos_energy_down?: {} | null; + /** + * Whether the material is magnetic + */ + is_magnetic: boolean; + /** + * Magnetic ordering + */ + ordering: string; + /** + * Total magnetization + */ + total_magnetization: number; + /** + * Volume-normalized magnetization + */ + total_magnetization_normalized_vol: number; + /** + * Formula unit normalized magnetization + */ + total_magnetization_normalized_formula_units: number; + /** + * Number of magnetic sites + */ + num_magnetic_sites: number; + /** + * Number of unique magnetic sites + */ + num_unique_magnetic_sites: number; + /** + * Types of magnetic species + */ + types_of_magnetic_species: string[]; + bulk_modulus: { + /** + * Voigt bulk modulus in GPa + */ + voigt: number; + /** + * Reuss bulk modulus in GPa + */ + reuss: number; + /** + * Voigt-Reuss-Hill bulk modulus in GPa + */ + vrh: number; + } | null; + shear_modulus: { + /** + * Voigt shear modulus in GPa + */ + voigt: number; + /** + * Reuss shear modulus in GPa + */ + reuss: number; + /** + * Voigt-Reuss-Hill shear modulus in GPa + */ + vrh: number; + } | null; + /** + * Universal anisotropy index + */ + universal_anisotropy: number | null; + /** + * Homogeneous Poisson ratio + */ + homogeneous_poisson: number | null; + /** + * Total energy + */ + e_total?: number | null; + /** + * Ionic energy + */ + e_ionic?: number | null; + /** + * Electronic energy + */ + e_electronic?: number | null; + /** + * Refractive index + */ + n?: number | null; + /** + * Maximum elastic constant + */ + e_ij_max?: number | null; + /** + * Weighted surface energy in eV/Ų + */ + weighted_surface_energy_EV_PER_ANG2?: number | null; + /** + * Weighted surface energy + */ + weighted_surface_energy?: number | null; + /** + * Weighted work function + */ + weighted_work_function?: number | null; + /** + * Surface anisotropy + */ + surface_anisotropy?: number | null; + /** + * Shape factor + */ + shape_factor?: number | null; + /** + * Whether surface has reconstruction + */ + has_reconstructed?: boolean | null; + /** + * Possible ionic species + */ + possible_species: string[] | null; + has_props: { + materials: boolean; + thermo: boolean; + xas: boolean; + grain_boundaries: boolean; + chemenv: boolean; + electronic_structure: boolean; + absorption: boolean; + bandstructure: boolean; + dos: boolean; + magnetism: boolean; + elasticity: boolean; + dielectric: boolean; + piezoelectric: boolean; + surface_properties: boolean; + oxi_states: boolean; + provenance: boolean; + charge_density: boolean; + eos: boolean; + phonon: boolean; + insertion_electrodes: boolean; + substrates: boolean; + }; + /** + * Whether this is a theoretical material + */ + theoretical: boolean; + database_IDs: { + /** + * ICSD database identifiers + */ + icsd?: string[]; + }; +} +/** + * This interface was referenced by `MaterialsProjectSchema`'s JSON-Schema + * via the `definition` "bandstructure_data". + */ +export interface BandstructureData { + task_id: string; + band_gap: number; + cbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + vbm: { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; + } | null; + efermi: number | null; + is_gap_direct: boolean; + is_metal: boolean; + magnetic_ordering: string; + equivalent_labels: { + [k: string]: { + [k: string]: { + [k: string]: string; + }; + }; + }; + nbands: number; + direct_gap: number; +} +/** + * This interface was referenced by `MaterialsProjectSchema`'s JSON-Schema + * via the `definition` "band_extrema". + */ +export interface BandExtrema { + band_index: { + [k: string]: number[]; + }; + kpoint_index: number[]; + kpoint: { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; + }; + energy: number; + projections: { + [k: string]: number[][]; + }; +} +/** + * This interface was referenced by `MaterialsProjectSchema`'s JSON-Schema + * via the `definition` "kpoint". + */ +export interface Kpoint { + lattice: { + "@module": string; + "@class": string; + /** + * @minItems 3 + * @maxItems 3 + */ + matrix: [[number, number, number], [number, number, number], [number, number, number]]; + /** + * @minItems 3 + * @maxItems 3 + */ + pbc: [boolean, boolean, boolean]; + }; + /** + * @minItems 3 + * @maxItems 3 + */ + fcoords: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + ccoords: [number, number, number]; + label: string | null; + "@module": string; + "@class": string; +} +/** + * This interface was referenced by `MaterialsProjectSchema`'s JSON-Schema + * via the `definition` "dos_data". + */ +export interface DosData { + task_id: string; + band_gap: number; + cbm: number | null; + vbm: number | null; + efermi: number; + spin_polarization: number | null; +} +/** Schema dist/js/schema/apse/db/materials_project/legacy/material.json */ +/** + * JSON schema for Materials Project API legacy material endpoint response + */ +export interface MaterialsProjectLegacyMaterialSchema { + /** + * Total energy + */ + energy: number; + /** + * Energy per atom + */ + energy_per_atom: number; + /** + * Unit cell volume + */ + volume: number; + /** + * Formation energy per atom + */ + formation_energy_per_atom: number; + /** + * Number of sites in unit cell + */ + nsites: number; + /** + * Unit cell formula as element counts + */ + unit_cell_formula: { + [k: string]: number; + }; + /** + * Pretty formatted chemical formula + */ + pretty_formula: string; + /** + * Whether Hubbard U correction was applied + */ + is_hubbard: boolean; + /** + * List of elements in the material + */ + elements: string[]; + /** + * Number of distinct elements + */ + nelements: number; + /** + * Energy above convex hull + */ + e_above_hull: number | null; + /** + * Hubbard U values + */ + hubbards: { + [k: string]: unknown; + }; + /** + * Whether material is compatible + */ + is_compatible: boolean; + /** + * Spacegroup information + */ + spacegroup: { + symprec?: number; + source?: string; + symbol?: string; + number?: number; + point_group?: string; + crystal_system?: string; + hall?: string; + }; + /** + * List of task IDs + */ + task_ids: string[]; + /** + * Band gap value + */ + band_gap: number; + /** + * Material density + */ + density: number; + /** + * ICSD ID (single) + */ + icsd_id?: number | null; + /** + * List of ICSD IDs + */ + icsd_ids: number[]; + /** + * CIF file content + */ + cif: string; + /** + * Total magnetization + */ + total_magnetization: number; + /** + * Material ID from Materials Project + */ + material_id: string; + /** + * Oxide type classification + */ + oxide_type: string; + /** + * Material tags/names + */ + tags: string[]; + /** + * Elasticity data + */ + elasticity?: { + /** + * Reuss shear modulus in GPa + */ + G_Reuss?: number; + /** + * Voigt-Reuss-Hill shear modulus in GPa + */ + G_VRH?: number; + /** + * Voigt shear modulus in GPa + */ + G_Voigt?: number; + /** + * Voigt-Reuss-Hill shear modulus in GPa (alternative field) + */ + G_Voigt_Reuss_Hill?: number; + /** + * Reuss bulk modulus in GPa + */ + K_Reuss?: number; + /** + * Voigt-Reuss-Hill bulk modulus in GPa + */ + K_VRH?: number; + /** + * Voigt bulk modulus in GPa + */ + K_Voigt?: number; + /** + * Voigt-Reuss-Hill bulk modulus in GPa (alternative field) + */ + K_Voigt_Reuss_Hill?: number; + /** + * Elastic anisotropy + */ + elastic_anisotropy?: number; + /** + * 6x6 elastic tensor in GPa + */ + elastic_tensor?: number[][]; + /** + * Homogeneous Poisson ratio + */ + homogeneous_poisson?: number; + /** + * Poisson ratio + */ + poisson_ratio?: number; + /** + * Universal elastic anisotropy + */ + universal_anisotropy?: number; + /** + * Original 6x6 elastic tensor in GPa + */ + elastic_tensor_original?: number[][]; + /** + * 6x6 compliance tensor in GPa^-1 + */ + compliance_tensor?: number[][]; + /** + * Warnings about elastic properties + */ + warnings?: string[]; + /** + * Number of sites in the structure + */ + nsites?: number; + } | null; + /** + * Piezoelectric data + */ + piezo?: {} | null; + /** + * Dielectric data + */ + diel?: {} | null; + /** + * Whether material is deprecated + */ + deprecated: boolean; + /** + * Full chemical formula + */ + full_formula: string; +} /** Schema dist/js/schema/apse/db/nist_jarvis/2024.3.13/atoms.json */ /** * NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571 @@ -94,6 +1362,10 @@ export interface NISTJARVISDbEntrySchema { jid?: string; [k: string]: unknown; } +/** Schema dist/js/schema/apse/db/third_party_sources.json */ +export interface ThirdPartySources { + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; +} /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_positions.json */ /** * https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493 @@ -6505,7 +7777,7 @@ export interface MaterialSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -6807,7 +8079,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -7080,7 +8352,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -7401,7 +8673,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -7674,7 +8946,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -7984,7 +9256,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -8257,7 +9529,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -8578,7 +9850,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -8851,7 +10123,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -9162,7 +10434,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -9435,7 +10707,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -9756,7 +11028,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -10029,7 +11301,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -10339,7 +11611,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -10612,7 +11884,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -10933,7 +12205,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -11206,7 +12478,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -11494,7 +12766,7 @@ export interface InterfaceConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -11823,7 +13095,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -12096,7 +13368,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -12417,7 +13689,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -12690,7 +13962,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -13000,7 +14272,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -13273,7 +14545,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -13594,7 +14866,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -13867,7 +15139,7 @@ export interface GrainBoundaryLinearConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -14217,7 +15489,7 @@ export interface AdatomDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -14490,7 +15762,7 @@ export interface AdatomDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -14770,7 +16042,7 @@ export interface AdatomDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -15052,7 +16324,7 @@ export interface AdatomDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -15378,7 +16650,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -15651,7 +16923,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -15972,7 +17244,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -16245,7 +17517,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -16555,7 +17827,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -16828,7 +18100,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -17149,7 +18421,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -17422,7 +18694,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -17733,7 +19005,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -18006,7 +19278,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -18327,7 +19599,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -18600,7 +19872,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -18910,7 +20182,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -19183,7 +20455,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -19504,7 +20776,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -19777,7 +21049,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -20065,7 +21337,7 @@ export interface GrainBoundaryPlanarConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -20388,7 +21660,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -20661,7 +21933,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -20977,7 +22249,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -21250,7 +22522,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -21530,7 +22802,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -21860,7 +23132,7 @@ export interface IslandDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -22180,7 +23452,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -22453,7 +23725,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -22769,7 +24041,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -23042,7 +24314,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -23322,7 +24594,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -23652,7 +24924,7 @@ export interface TerraceDefectConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -23945,7 +25217,7 @@ export interface PointDefectBaseConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -24218,7 +25490,7 @@ export interface InterstitialPointDefectSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -24478,7 +25750,7 @@ export interface InterstitialPointDefectSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -24764,7 +26036,7 @@ export interface SubstitutionalPointDefectSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -25024,7 +26296,7 @@ export interface SubstitutionalPointDefectSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -25310,7 +26582,7 @@ export interface VacancyPointDefectSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -25582,7 +26854,7 @@ export interface IdealCrystalSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -25899,7 +27171,7 @@ export interface NanoribbonConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -26172,7 +27444,7 @@ export interface NanoribbonConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -26460,7 +27732,7 @@ export interface NanoribbonConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -26791,7 +28063,7 @@ export interface NanoTapeConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -27064,7 +28336,7 @@ export interface NanoTapeConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -27378,7 +28650,7 @@ export interface SlabConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -27651,7 +28923,7 @@ export interface SlabConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -27977,7 +29249,7 @@ export interface SlabStrainedSupercellConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -28250,7 +29522,7 @@ export interface SlabStrainedSupercellConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -28535,7 +29807,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -28794,7 +30066,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -29064,7 +30336,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -29323,7 +30595,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -29593,7 +30865,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -29852,7 +31124,7 @@ export interface PassivationConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -30192,7 +31464,7 @@ export interface CrystalSiteSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -30462,7 +31734,7 @@ export interface PointDefectSiteSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -30740,7 +32012,7 @@ export interface VoidRegionSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -31056,7 +32328,7 @@ export interface CrystalSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -31394,7 +32666,7 @@ export interface VacuumConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -31683,7 +32955,7 @@ export interface CrystalLatticeLinesSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -31993,7 +33265,7 @@ export interface CrystalLatticeLinesUniqueRepeatedSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -32262,7 +33534,7 @@ export interface CrystalLatticeBaseSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -32539,7 +33811,7 @@ export interface NonUniformlyStrainedCrystalConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -32809,7 +34081,7 @@ export interface UniformlyStrainedCrystalConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -33078,7 +34350,7 @@ export interface SupercellConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -33382,7 +34654,7 @@ export interface AtomicLayersSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -33685,7 +34957,7 @@ export interface AtomicLayersUniqueSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -33978,7 +35250,7 @@ export interface AtomicLayersUniqueRepeatedSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -34254,7 +35526,7 @@ export interface CrystalLatticePlanesSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -34559,7 +35831,7 @@ export interface SlabStackConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -34832,7 +36104,7 @@ export interface SlabStackConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -35121,7 +36393,7 @@ export interface SlabStackConfigurationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ @@ -35442,7 +36714,7 @@ export interface PerturbationSchema { /** * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. */ - source: string; + source: "MaterialsProject" | "MaterialsProjectLegacy" | "ICSD" | "2dmatpedia"; /** * 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). */ diff --git a/dist/js/types.js b/dist/js/types.js index 348197d10..24a704247 100644 --- a/dist/js/types.js +++ b/dist/js/types.js @@ -1,5 +1,5 @@ "use strict"; -/** Schema dist/js/schema/apse/db/nist_jarvis/2024.3.13/atoms.json */ +/** Schema dist/js/schema/apse/db/materials_project/2025.9.25/summary.json */ Object.defineProperty(exports, "__esModule", { value: true }); exports.Action = exports.Type = void 0; /** diff --git a/example/apse/db/materials_project/2025.9.25/summary.json b/example/apse/db/materials_project/2025.9.25/summary.json new file mode 100644 index 000000000..7f5653d60 --- /dev/null +++ b/example/apse/db/materials_project/2025.9.25/summary.json @@ -0,0 +1,1172 @@ +{ + "builder_meta": { + "emmet_version": "0.84.3rc4", + "pymatgen_version": "2024.11.13", + "run_id": "32bfb79c-5ce0-41ab-ab69-69ba9fb96205", + "batch_id": null, + 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[ + { + "element": "O", + "occu": 1 + } + ], + "abc": [ + 0.63819, + 0.547728, + 0.384715 + ], + "properties": { + "magmom": 0.013000000000000001 + }, + "label": "O", + "xyz": [ + 6.275955902285, + 3.999111110016, + 4.456030580255001 + ] + }, + { + "species": [ + { + "element": "O", + "occu": 1 + } + ], + "abc": [ + 0.129413, + 0.600421, + 0.10017000000000001 + ], + "properties": { + "magmom": 0.797 + }, + "label": "O", + "xyz": [ + 1.277740963907, + 4.383837035512, + 1.168238821818 + ] + }, + { + "species": [ + { + "element": "O", + "occu": 1 + } + ], + "abc": [ + 0.870587, + 0.100421, + 0.89983 + ], + "properties": { + "magmom": 0.8 + }, + "label": "O", + "xyz": [ + 8.647573036093, + 0.733201035512, + 10.557878178182001 + ] + }, + { + "species": [ + { + "element": "O", + "occu": 1 + } + ], + "abc": [ + 0.42195000000000005, + 0.053349, + 0.522836 + ], + "properties": { + "magmom": 0.001 + }, + "label": "O", + "xyz": [ + 4.21118245585, + 0.389515559927999, + 6.152799393556 + ] + }, + { + "species": [ + { + "element": "O", + "occu": 1 + } + ], + "abc": [ + 0.5780500000000001, + 0.553349, + 0.477164 + ], + "properties": { + "magmom": 0.001 + }, + "label": "O", + "xyz": [ + 5.714131544150001, + 4.040151559928, + 5.573317606444 + ] + } + ] + }, + "property_name": "summary", + "task_ids": [ + "mp-1894950", + "mp-1179331" + ], + "uncorrected_energy_per_atom": -7.058860395227273, + "energy_per_atom": -7.2405876679545464, + "formation_energy_per_atom": -1.288214347499999, + "energy_above_hull": 0.5916241527727241, + "is_stable": false, + "equilibrium_reaction_energy_per_atom": null, + "decomposes_to": [ + { + "material_id": "mp-773920", + "formula": "Cr20 O48", + "amount": 0.309090909090909 + }, + { + "material_id": "mp-375", + "formula": "U1 O3", + "amount": 0.36363636363636304 + }, + { + "material_id": "mp-12957", + "formula": "O8", + "amount": 0.32727272727272705 + } + ], + "xas": null, + "grain_boundaries": null, + "band_gap": 0.0, + "cbm": null, + "vbm": null, + "efermi": -1.79489728, + "is_gap_direct": false, + "is_metal": true, + "es_source_calc_id": null, + "bandstructure": null, + "dos": null, + "dos_energy_up": null, + "dos_energy_down": null, + "is_magnetic": true, + "ordering": "FiM", + "total_magnetization": 7.2597574, + "total_magnetization_normalized_vol": 0.008582767903138, + "total_magnetization_normalized_formula_units": 1.81493935, + "num_magnetic_sites": 12.0, + "num_unique_magnetic_sites": 22.0, + "types_of_magnetic_species": [ + "U", + "Cr", + "O" + ], + "bulk_modulus": null, + "shear_modulus": null, + "universal_anisotropy": null, + "homogeneous_poisson": null, + "e_total": null, + "e_ionic": null, + "e_electronic": null, + "n": null, + "e_ij_max": null, + "weighted_surface_energy_EV_PER_ANG2": null, + "weighted_surface_energy": null, + "weighted_work_function": null, + "surface_anisotropy": null, + "shape_factor": null, + "has_reconstructed": null, + "possible_species": [], + "has_props": { + "materials": true, + "thermo": true, + "xas": false, + "grain_boundaries": false, + "chemenv": true, + "electronic_structure": true, + "absorption": false, + "bandstructure": false, + "dos": false, + "magnetism": true, + "elasticity": false, + "dielectric": false, + "piezoelectric": false, + "surface_properties": false, + "oxi_states": true, + "provenance": true, + "charge_density": true, + "eos": false, + "phonon": false, + "insertion_electrodes": false, + "substrates": false + }, + "theoretical": true, + "database_IDs": {} +} diff --git a/example/apse/db/materials_project/legacy/material.json b/example/apse/db/materials_project/legacy/material.json new file mode 100644 index 000000000..3a16bc254 --- /dev/null +++ b/example/apse/db/materials_project/legacy/material.json @@ -0,0 +1,234 @@ +{ + "energy": -0.85663276, + "energy_per_atom": -0.85663276, + "volume": 114.05180544066401, + "formation_energy_per_atom": 0.038769612068965564, + "nsites": 1, + "unit_cell_formula": { + "Cs": 1.0 + }, + "pretty_formula": "Cs", + "is_hubbard": false, + "elements": [ + "Cs" + ], + "nelements": 1, + "e_above_hull": 0.038769612068965564, + "hubbards": {}, + "is_compatible": true, + "spacegroup": { + "symprec": 0.1, + "source": "spglib", + "symbol": "Im-3m", + "number": 229, + "point_group": "m-3m", + "crystal_system": "cubic", + "hall": "-I 4 2 3" + }, + "task_ids": [ + "mp-990461", + "mp-990456", + "mp-990457", + "mp-1", + "mp-1056804", + "mp-1056825", + "mp-1056837", + "mp-1056840", + "mp-1439955", + "mp-1588651", + "mp-1686392" + ], + "band_gap": 0.0, + "density": 1.9350390306525629, + "icsd_id": null, + "icsd_ids": [ + 626969, + 44754, + 76941, + 626975, + 426937 + ], + "cif": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29144986\n_cell_length_b 5.29144986\n_cell_length_c 5.29144986\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs1\n_cell_volume 114.05180544\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.00000000 0.00000000 1\n", + "total_magnetization": 0.0023078, + "material_id": "mp-1", + "oxide_type": "None", + "tags": [ + "Cesium", + "Cesium - LT" + ], + "elasticity": { + "G_Reuss": 0.0, + "G_VRH": 0.0, + "G_Voigt": 1.0, + "G_Voigt_Reuss_Hill": 0.0, + "K_Reuss": 2.0, + "K_VRH": 2.0, + "K_Voigt": 2.0, + "K_Voigt_Reuss_Hill": 2.0, + "elastic_anisotropy": 104.62, + "elastic_tensor": [ + [ + 2.0, + 2.0, + 2.0, + 0.0, + 0.0, + 0.0 + ], + [ + 2.0, + 2.0, + 2.0, + 0.0, + 0.0, + 0.0 + ], + [ + 2.0, + 2.0, + 2.0, + 0.0, + 0.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 1.0, + 0.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 0.0, + 1.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 1.0 + ] + ], + "homogeneous_poisson": 0.38, + "poisson_ratio": 0.38, + "universal_anisotropy": 104.62, + "elastic_tensor_original": [ + [ + 1.73311735771011, + 1.7018819040120994, + 1.7018819040120994, + 0.0, + 0.0, + 0.0 + ], + [ + 1.701854348631678, + 1.7330667734495018, + 1.701854348631678, + 0.0, + 0.0, + 0.0 + ], + [ + 1.7018998983082827, + 1.7018998983082827, + 1.73308559241878, + 0.0, + 0.0, + 0.0 + ], + [ + -1.2033337295666204e-06, + -1.3333337724174089e-06, + -5.220001719148464e-06, + 1.3915437882900088, + 0.0, + 0.0 + ], + [ + -4.440001462244874e-06, + -5.4033351128359714e-06, + -2.403334124841945e-06, + 0.0, + 1.3915428649563715, + 0.0 + ], + [ + -1.8466672748265455e-06, + -3.9333346287108985e-07, + 8.63333617692249e-07, + 0.0, + 0.0, + 1.3915430182897548 + ] + ], + "compliance_tensor": [ + [ + 21424.8, + -10615.0, + -10615.0, + 0.0, + 0.0, + 0.0 + ], + [ + -10615.0, + 21424.8, + -10615.0, + -0.0, + 0.0, + -0.0 + ], + [ + -10615.0, + -10615.0, + 21424.8, + -0.0, + -0.0, + 0.0 + ], + [ + 0.0, + -0.0, + -0.0, + 718.6, + -0.0, + 0.0 + ], + [ + 0.0, + 0.0, + -0.0, + -0.0, + 718.6, + -0.0 + ], + [ + 0.0, + -0.0, + 0.0, + 0.0, + -0.0, + 718.6 + ] + ], + "warnings": [ + "c11 and c12 are within 5% or c12 is greater than c11", + "c11 and c13 are within 5% or c13 is greater than c11", + "c11 and c23 are within 5% or c23 is greater than c11", + "One or more K, G below 2 GPa" + ], + "nsites": 1 + }, + "piezo": null, + "diel": null, + "deprecated": false, + "full_formula": "Cs1" +} diff --git a/schema/apse/db/materials_project/2025.9.25/summary.json b/schema/apse/db/materials_project/2025.9.25/summary.json new file mode 100644 index 000000000..a950b8cbe --- /dev/null +++ b/schema/apse/db/materials_project/2025.9.25/summary.json @@ -0,0 +1,1265 @@ +{ + "$id": "apse/db/materials-project/2025.9.25/summary", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Materials Project Schema", + "description": "JSON schema for Materials Project API summary endpoint response", + "type": "object", + "properties": { + "builder_meta": { + "type": "object", + "properties": { + "emmet_version": { + "type": "string", + "description": "Version of emmet library used" + }, + "pymatgen_version": { + "type": "string", + "description": "Version of pymatgen library used" + }, + "run_id": { + "type": "string", + "description": "Unique identifier for the calculation run" + }, + "batch_id": { + "type": [ + "string", + "null" + ], + "description": "Batch identifier for grouped calculations" + }, + "database_version": { + "type": "string", + "description": "Version of the Materials Project database" + }, + "build_date": { + "type": "string", + "format": "date-time", + "description": "Date when the calculation was performed" + }, + "license": { + "type": "string", + "description": "License information for the data" + } + }, + "required": [ + "emmet_version", + "pymatgen_version", + "run_id", + "database_version", + "build_date", + "license" + ] + }, + "nsites": { + "type": "integer", + "description": "Number of sites in the structure" + }, + "elements": { + "type": "array", + "items": { + "type": "string" + }, + "description": "List of chemical elements in the material" + }, + "nelements": { + "type": "integer", + "description": "Number of unique elements" + }, + "composition": { + "type": "object", + "additionalProperties": { + "type": "number" + }, + "description": "Chemical composition as element: count mapping" + }, + "composition_reduced": { + "type": "object", + "additionalProperties": { + "type": "number" + }, + "description": "Reduced chemical composition" + }, + "formula_pretty": { + "type": "string", + "description": "Human-readable chemical formula" + }, + "formula_anonymous": { + "type": "string", + "description": "Anonymous chemical formula" + }, + "chemsys": { + "type": "string", + "description": "Chemical system identifier" + }, + "volume": { + "type": "number", + "description": "Unit cell volume in cubic Angstroms" + }, + "density": { + "type": "number", + "description": "Material density in g/cm³" + }, + "density_atomic": { + "type": "number", + "description": "Atomic density" + }, + "symmetry": { + "type": "object", + "properties": { + "crystal_system": { + "type": "string", + "description": "Crystal system classification" + }, + "symbol": { + "type": "string", + "description": "Space group symbol" + }, + "hall": { + "type": [ + "string", + "null" + ], + "description": "Hall symbol" + }, + "number": { + "type": "integer", + "description": "Space group number" + }, + "point_group": { + "type": "string", + "description": "Point group symbol" + }, + "symprec": { + "type": "number", + "description": "Symmetry precision tolerance" + }, + "angle_tolerance": { + "type": "number", + "description": "Angle tolerance for symmetry analysis" + }, + "version": { + "type": "string", + "description": "Version of symmetry analysis software" + } + }, + "required": [ + "crystal_system", + "symbol", + "number", + "point_group", + "symprec", + "angle_tolerance", + "version" + ] + }, + "material_id": { + "type": "string", + "description": "Unique Materials Project identifier" + }, + "deprecated": { + "type": "boolean", + "description": "Whether this material entry is deprecated" + }, + "deprecation_reasons": { + "type": [ + "array", + "null" + ], + "items": { + "type": "string" + }, + "description": "Reasons for deprecation if applicable" + }, + "last_updated": { + "type": "string", + "format": "date-time", + "description": "Last update timestamp" + }, + "origins": { + "type": "array", + "items": { + "type": "object", + "properties": { + "name": { + "type": "string", + "description": "Origin name (e.g., structure, energy, magnetism)" + }, + "task_id": { + "type": "string", + "description": "Task identifier for this origin" + }, + "last_updated": { + "type": "string", + "format": "date-time", + "description": "Last update for this origin" + } + }, + "required": [ + "name", + "task_id", + "last_updated" + ] + } + }, + "warnings": { + "type": "array", + "items": { + "type": "string" + }, + "description": "Warning messages" + }, + "structure": { + "type": "object", + "properties": { + "@module": { + "type": "string", + "description": "Python module name" + }, + "@class": { + "type": "string", + "description": "Python class name" + }, + "charge": { + "type": "number", + "description": "Total charge of the structure" + }, + "lattice": { + "type": "object", + "properties": { + "matrix": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "minItems": 3, + "maxItems": 3, + "description": "Lattice matrix" + }, + "pbc": { + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3, + "description": "Periodic boundary conditions" + }, + "a": { + "type": "number", + "description": "Lattice parameter a" + }, + "b": { + "type": "number", + "description": "Lattice parameter b" + }, + "c": { + "type": "number", + "description": "Lattice parameter c" + }, + "alpha": { + "type": "number", + "description": "Lattice angle alpha" + }, + "beta": { + "type": "number", + "description": "Lattice angle beta" + }, + "gamma": { + "type": "number", + "description": "Lattice angle gamma" + }, + "volume": { + "type": "number", + "description": "Unit cell volume" + } + }, + "required": [ + "matrix", + "pbc", + "a", + "b", + "c", + "alpha", + "beta", + "gamma", + "volume" + ] + }, + "properties": { + "type": "object", + "description": "Additional structure properties" + }, + "sites": { + "type": "array", + "items": { + "type": "object", + "properties": { + "species": { + "type": "array", + "items": { + "type": "object", + "properties": { + "element": { + "type": "string", + "description": "Chemical element" + }, + "occu": { + "type": "number", + "description": "Occupancy" + } + }, + "required": [ + "element", + "occu" + ] + } + }, + "abc": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3, + "description": "Fractional coordinates" + }, + "properties": { + "type": "object", + "properties": { + "magmom": { + "type": "number", + "description": "Magnetic moment" + } + } + }, + "label": { + "type": "string", + "description": "Site label" + }, + "xyz": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3, + "description": "Cartesian coordinates" + } + }, + "required": [ + "species", + "abc", + "label", + "xyz" + ] + } + } + }, + "required": [ + "@module", + "@class", + "charge", + "lattice", + "properties", + "sites" + ] + }, + "property_name": { + "type": "string", + "description": "Name of the property endpoint" + }, + "task_ids": { + "type": "array", + "items": { + "type": "string" + }, + "description": "List of task identifiers" + }, + "uncorrected_energy_per_atom": { + "type": "number", + "description": "Uncorrected energy per atom in eV" + }, + "energy_per_atom": { + "type": "number", + "description": "Energy per atom in eV" + }, + "formation_energy_per_atom": { + "type": "number", + "description": "Formation energy per atom in eV" + }, + "energy_above_hull": { + "type": "number", + "description": "Energy above convex hull in eV" + }, + "is_stable": { + "type": "boolean", + "description": "Whether the material is thermodynamically stable" + }, + "equilibrium_reaction_energy_per_atom": { + "type": [ + "number", + "null" + ], + "description": "Equilibrium reaction energy per atom in eV" + }, + "decomposes_to": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "object", + "properties": { + "material_id": { + "type": "string", + "description": "Material ID of decomposition product" + }, + "formula": { + "type": "string", + "description": "Formula of decomposition product" + }, + "amount": { + "type": "number", + "description": "Amount of decomposition product" + } + }, + "required": [ + "material_id", + "formula", + "amount" + ] + } + }, + { + "type": "null" + } + ] + }, + "xas": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "object", + "properties": { + "edge": { + "type": "string", + "description": "XAS edge type (K, L, M, etc.)" + }, + "absorbing_element": { + "type": "string", + "description": "Element for XAS absorption" + }, + "spectrum_type": { + "type": "string", + "description": "Type of XAS spectrum (XANES, EXAFS, XAFS)" + } + }, + "required": [ + "edge", + "absorbing_element", + "spectrum_type" + ] + } + }, + { + "type": "null" + } + ] + }, + "grain_boundaries": { + "type": [ + "object", + "null" + ], + "description": "Grain boundary information" + }, + "band_gap": { + "type": "number", + "description": "Band gap in eV" + }, + "cbm": { + "type": [ + "number", + "null" + ], + "description": "Conduction band minimum in eV" + }, + "vbm": { + "type": [ + "number", + "null" + ], + "description": "Valence band maximum in eV" + }, + "efermi": { + "type": [ + "number", + "null" + ], + "description": "Fermi energy in eV" + }, + "is_gap_direct": { + "type": "boolean", + "description": "Whether the band gap is direct" + }, + "is_metal": { + "type": "boolean", + "description": "Whether the material is metallic" + }, + "es_source_calc_id": { + "type": [ + "string", + "null" + ], + "description": "Source calculation ID for electronic structure" + }, + "bandstructure": { + "oneOf": [ + { + "type": "object", + "properties": { + "setyawan_curtarolo": { + "oneOf": [ + { + "$ref": "#/definitions/bandstructure_data" + }, + { + "type": "null" + } + ] + }, + "hinuma": { + "oneOf": [ + { + "$ref": "#/definitions/bandstructure_data" + }, + { + "type": "null" + } + ] + }, + "latimer_munro": { + "oneOf": [ + { + "$ref": "#/definitions/bandstructure_data" + }, + { + "type": "null" + } + ] + } + } + }, + { + "type": "null" + } + ] + }, + "dos": { + "oneOf": [ + { + "type": "object", + "properties": { + "total": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "elemental": { + "type": "object", + "additionalProperties": { + "type": "object", + "properties": { + "total": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "s": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "p": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "d": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + } + } + } + }, + "orbital": { + "type": "object", + "properties": { + "s": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "p": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + }, + "d": { + "type": "object", + "additionalProperties": { + "$ref": "#/definitions/dos_data" + } + } + } + }, + "magnetic_ordering": { + "type": "string", + "description": "Magnetic ordering type" + } + } + }, + { + "type": "null" + } + ] + }, + "dos_energy_up": { + "type": [ + "object", + "null" + ], + "description": "Density of states for spin up" + }, + "dos_energy_down": { + "type": [ + "object", + "null" + ], + "description": "Density of states for spin down" + }, + "is_magnetic": { + "type": "boolean", + "description": "Whether the material is magnetic" + }, + "ordering": { + "type": "string", + "description": "Magnetic ordering" + }, + "total_magnetization": { + "type": "number", + "description": "Total magnetization" + }, + "total_magnetization_normalized_vol": { + "type": "number", + "description": "Volume-normalized magnetization" + }, + "total_magnetization_normalized_formula_units": { + "type": "number", + "description": "Formula unit normalized magnetization" + }, + "num_magnetic_sites": { + "type": "number", + "description": "Number of magnetic sites" + }, + "num_unique_magnetic_sites": { + "type": "number", + "description": "Number of unique magnetic sites" + }, + "types_of_magnetic_species": { + "type": "array", + "items": { + "type": "string" + }, + "description": "Types of magnetic species" + }, + "bulk_modulus": { + "oneOf": [ + { + "type": "object", + "properties": { + "voigt": { + "type": "number", + "description": "Voigt bulk modulus in GPa" + }, + "reuss": { + "type": "number", + "description": "Reuss bulk modulus in GPa" + }, + "vrh": { + "type": "number", + "description": "Voigt-Reuss-Hill bulk modulus in GPa" + } + }, + "required": [ + "voigt", + "reuss", + "vrh" + ] + }, + { + "type": "null" + } + ] + }, + "shear_modulus": { + "oneOf": [ + { + "type": "object", + "properties": { + "voigt": { + "type": "number", + "description": "Voigt shear modulus in GPa" + }, + "reuss": { + "type": "number", + "description": "Reuss shear modulus in GPa" + }, + "vrh": { + "type": "number", + "description": "Voigt-Reuss-Hill shear modulus in GPa" + } + }, + "required": [ + "voigt", + "reuss", + "vrh" + ] + }, + { + "type": "null" + } + ] + }, + "universal_anisotropy": { + "oneOf": [ + { + "type": "number" + }, + { + "type": "null" + } + ], + "description": "Universal anisotropy index" + }, + "homogeneous_poisson": { + "oneOf": [ + { + "type": "number" + }, + { + "type": "null" + } + ], + "description": "Homogeneous Poisson ratio" + }, + "e_total": { + "type": [ + "number", + "null" + ], + "description": "Total energy" + }, + "e_ionic": { + "type": [ + "number", + "null" + ], + "description": "Ionic energy" + }, + "e_electronic": { + "type": [ + "number", + "null" + ], + "description": "Electronic energy" + }, + "n": { + "type": [ + "number", + "null" + ], + "description": "Refractive index" + }, + "e_ij_max": { + "type": [ + "number", + "null" + ], + "description": "Maximum elastic constant" + }, + "weighted_surface_energy_EV_PER_ANG2": { + "type": [ + "number", + "null" + ], + "description": "Weighted surface energy in eV/Ų" + }, + "weighted_surface_energy": { + "type": [ + "number", + "null" + ], + "description": "Weighted surface energy" + }, + "weighted_work_function": { + "type": [ + "number", + "null" + ], + "description": "Weighted work function" + }, + "surface_anisotropy": { + "type": [ + "number", + "null" + ], + "description": "Surface anisotropy" + }, + "shape_factor": { + "type": [ + "number", + "null" + ], + "description": "Shape factor" + }, + "has_reconstructed": { + "type": [ + "boolean", + "null" + ], + "description": "Whether surface has reconstruction" + }, + "possible_species": { + "oneOf": [ + { + "type": "array", + "items": { + "type": "string" + } + }, + { + "type": "null" + } + ], + "description": "Possible ionic species" + }, + "has_props": { + "type": "object", + "properties": { + "materials": { + "type": "boolean" + }, + "thermo": { + "type": "boolean" + }, + "xas": { + "type": "boolean" + }, + "grain_boundaries": { + "type": "boolean" + }, + "chemenv": { + "type": "boolean" + }, + "electronic_structure": { + "type": "boolean" + }, + "absorption": { + "type": "boolean" + }, + "bandstructure": { + "type": "boolean" + }, + "dos": { + "type": "boolean" + }, + "magnetism": { + "type": "boolean" + }, + "elasticity": { + "type": "boolean" + }, + "dielectric": { + "type": "boolean" + }, + "piezoelectric": { + "type": "boolean" + }, + "surface_properties": { + "type": "boolean" + }, + "oxi_states": { + "type": "boolean" + }, + "provenance": { + "type": "boolean" + }, + "charge_density": { + "type": "boolean" + }, + "eos": { + "type": "boolean" + }, + "phonon": { + "type": "boolean" + }, + "insertion_electrodes": { + "type": "boolean" + }, + "substrates": { + "type": "boolean" + } + }, + "required": [ + "materials", + "thermo", + "xas", + "grain_boundaries", + "chemenv", + "electronic_structure", + "absorption", + "bandstructure", + "dos", + "magnetism", + "elasticity", + "dielectric", + "piezoelectric", + "surface_properties", + "oxi_states", + "provenance", + "charge_density", + "eos", + "phonon", + "insertion_electrodes", + "substrates" + ] + }, + "theoretical": { + "type": "boolean", + "description": "Whether this is a theoretical material" + }, + "database_IDs": { + "type": "object", + "properties": { + "icsd": { + "type": "array", + "items": { + "type": "string" + }, + "description": "ICSD database identifiers" + } + } + } + }, + "required": [ + "builder_meta", + "nsites", + "elements", + "nelements", + "composition", + "composition_reduced", + "formula_pretty", + "formula_anonymous", + "chemsys", + "volume", + "density", + "density_atomic", + "symmetry", + "material_id", + "deprecated", + "last_updated", + "origins", + "warnings", + "structure", + "property_name", + "task_ids", + "uncorrected_energy_per_atom", + "energy_per_atom", + "formation_energy_per_atom", + "energy_above_hull", + "is_stable", + "decomposes_to", + "xas", + "band_gap", + "cbm", + "vbm", + "efermi", + "is_gap_direct", + "is_metal", + "bandstructure", + "dos", + "is_magnetic", + "ordering", + "total_magnetization", + "total_magnetization_normalized_vol", + "total_magnetization_normalized_formula_units", + "num_magnetic_sites", + "num_unique_magnetic_sites", + "types_of_magnetic_species", + "bulk_modulus", + "shear_modulus", + "universal_anisotropy", + "homogeneous_poisson", + "possible_species", + "has_props", + "theoretical", + "database_IDs" + ], + "definitions": { + "bandstructure_data": { + "type": "object", + "properties": { + "task_id": { + "type": "string" + }, + "band_gap": { + "type": "number" + }, + "cbm": { + "oneOf": [ + { + "$ref": "#/definitions/band_extrema" + }, + { + "type": "null" + } + ] + }, + "vbm": { + "oneOf": [ + { + "$ref": "#/definitions/band_extrema" + }, + { + "type": "null" + } + ] + }, + "efermi": { + "type": [ + "number", + "null" + ] + }, + "is_gap_direct": { + "type": "boolean" + }, + "is_metal": { + "type": "boolean" + }, + "magnetic_ordering": { + "type": "string" + }, + "equivalent_labels": { + "type": "object", + "additionalProperties": { + "type": "object", + "additionalProperties": { + "type": "object", + "additionalProperties": { + "type": "string" + } + } + } + }, + "nbands": { + "type": "number" + }, + "direct_gap": { + "type": "number" + } + }, + "required": [ + "task_id", + "band_gap", + "cbm", + "vbm", + "efermi", + "is_gap_direct", + "is_metal", + "magnetic_ordering", + "equivalent_labels", + "nbands", + "direct_gap" + ] + }, + "band_extrema": { + "type": "object", + "properties": { + "band_index": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "kpoint_index": { + "type": "array", + "items": { + "type": "number" + } + }, + "kpoint": { + "$ref": "#/definitions/kpoint" + }, + "energy": { + "type": "number" + }, + "projections": { + "type": "object", + "additionalProperties": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + } + } + }, + "required": [ + "band_index", + "kpoint_index", + "kpoint", + "energy", + "projections" + ] + }, + "kpoint": { + "type": "object", + "properties": { + "lattice": { + "type": "object", + "properties": { + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + }, + "matrix": { + "type": "array", + "items": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "minItems": 3, + "maxItems": 3 + }, + "pbc": { + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + }, + "required": [ + "@module", + "@class", + "matrix", + "pbc" + ] + }, + "fcoords": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "ccoords": { + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "label": { + "type": [ + "string", + "null" + ] + }, + "@module": { + "type": "string" + }, + "@class": { + "type": "string" + } + }, + "required": [ + "lattice", + "fcoords", + "ccoords", + "label", + "@module", + "@class" + ] + }, + "dos_data": { + "type": "object", + "properties": { + "task_id": { + "type": "string" + }, + "band_gap": { + "type": "number" + }, + "cbm": { + "type": [ + "number", + "null" + ] + }, + "vbm": { + "type": [ + "number", + "null" + ] + }, + "efermi": { + "type": "number" + }, + "spin_polarization": { + "type": [ + "number", + "null" + ] + } + }, + "required": [ + "task_id", + "band_gap", + "cbm", + "vbm", + "efermi", + "spin_polarization" + ] + } + } +} diff --git a/schema/apse/db/materials_project/legacy/material.json b/schema/apse/db/materials_project/legacy/material.json new file mode 100644 index 000000000..a5cd56cb2 --- /dev/null +++ b/schema/apse/db/materials_project/legacy/material.json @@ -0,0 +1,297 @@ +{ + "$id": "apse/db/materials-project/legacy/material", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Materials Project Legacy Material schema", + "description": "JSON schema for Materials Project API legacy material endpoint response", + "type": "object", + "properties": { + "energy": { + "type": "number", + "description": "Total energy" + }, + "energy_per_atom": { + "type": "number", + "description": "Energy per atom" + }, + "volume": { + "type": "number", + "description": "Unit cell volume" + }, + "formation_energy_per_atom": { + "type": "number", + "description": "Formation energy per atom" + }, + "nsites": { + "type": "integer", + "description": "Number of sites in unit cell" + }, + "unit_cell_formula": { + "type": "object", + "description": "Unit cell formula as element counts", + "additionalProperties": { + "type": "number" + } + }, + "pretty_formula": { + "type": "string", + "description": "Pretty formatted chemical formula" + }, + "is_hubbard": { + "type": "boolean", + "description": "Whether Hubbard U correction was applied" + }, + "elements": { + "type": "array", + "description": "List of elements in the material", + "items": { + "type": "string" + } + }, + "nelements": { + "type": "integer", + "description": "Number of distinct elements" + }, + "e_above_hull": { + "type": [ + "number", + "null" + ], + "description": "Energy above convex hull" + }, + "hubbards": { + "type": "object", + "description": "Hubbard U values", + "additionalProperties": true + }, + "is_compatible": { + "type": "boolean", + "description": "Whether material is compatible" + }, + "spacegroup": { + "type": "object", + "description": "Spacegroup information", + "properties": { + "symprec": { + "type": "number" + }, + "source": { + "type": "string" + }, + "symbol": { + "type": "string" + }, + "number": { + "type": "integer" + }, + "point_group": { + "type": "string" + }, + "crystal_system": { + "type": "string" + }, + "hall": { + "type": "string" + } + } + }, + "task_ids": { + "type": "array", + "description": "List of task IDs", + "items": { + "type": "string" + } + }, + "band_gap": { + "type": "number", + "description": "Band gap value" + }, + "density": { + "type": "number", + "description": "Material density" + }, + "icsd_id": { + "type": [ + "integer", + "null" + ], + "description": "ICSD ID (single)" + }, + "icsd_ids": { + "type": "array", + "description": "List of ICSD IDs", + "items": { + "type": "integer" + } + }, + "cif": { + "type": "string", + "description": "CIF file content" + }, + "total_magnetization": { + "type": "number", + "description": "Total magnetization" + }, + "material_id": { + "type": "string", + "description": "Material ID from Materials Project" + }, + "oxide_type": { + "type": "string", + "description": "Oxide type classification" + }, + "tags": { + "type": "array", + "description": "Material tags/names", + "items": { + "type": "string" + } + }, + "elasticity": { + "type": [ + "object", + "null" + ], + "description": "Elasticity data", + "properties": { + "G_Reuss": { + "type": "number", + "description": "Reuss shear modulus in GPa" + }, + "G_VRH": { + "type": "number", + "description": "Voigt-Reuss-Hill shear modulus in GPa" + }, + "G_Voigt": { + "type": "number", + "description": "Voigt shear modulus in GPa" + }, + "G_Voigt_Reuss_Hill": { + "type": "number", + "description": "Voigt-Reuss-Hill shear modulus in GPa (alternative field)" + }, + "K_Reuss": { + "type": "number", + "description": "Reuss bulk modulus in GPa" + }, + "K_VRH": { + "type": "number", + "description": "Voigt-Reuss-Hill bulk modulus in GPa" + }, + "K_Voigt": { + "type": "number", + "description": "Voigt bulk modulus in GPa" + }, + "K_Voigt_Reuss_Hill": { + "type": "number", + "description": "Voigt-Reuss-Hill bulk modulus in GPa (alternative field)" + }, + "elastic_anisotropy": { + "type": "number", + "description": "Elastic anisotropy" + }, + "elastic_tensor": { + "type": "array", + "description": "6x6 elastic tensor in GPa", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "homogeneous_poisson": { + "type": "number", + "description": "Homogeneous Poisson ratio" + }, + "poisson_ratio": { + "type": "number", + "description": "Poisson ratio" + }, + "universal_anisotropy": { + "type": "number", + "description": "Universal elastic anisotropy" + }, + "elastic_tensor_original": { + "type": "array", + "description": "Original 6x6 elastic tensor in GPa", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "compliance_tensor": { + "type": "array", + "description": "6x6 compliance tensor in GPa^-1", + "items": { + "type": "array", + "items": { + "type": "number" + } + } + }, + "warnings": { + "type": "array", + "description": "Warnings about elastic properties", + "items": { + "type": "string" + } + }, + "nsites": { + "type": "integer", + "description": "Number of sites in the structure" + } + } + }, + "piezo": { + "type": [ + "object", + "null" + ], + "description": "Piezoelectric data" + }, + "diel": { + "type": [ + "object", + "null" + ], + "description": "Dielectric data" + }, + "deprecated": { + "type": "boolean", + "description": "Whether material is deprecated" + }, + "full_formula": { + "type": "string", + "description": "Full chemical formula" + } + }, + "required": [ + "material_id", + "energy", + "energy_per_atom", + "volume", + "formation_energy_per_atom", + "nsites", + "unit_cell_formula", + "pretty_formula", + "is_hubbard", + "elements", + "nelements", + "e_above_hull", + "hubbards", + "is_compatible", + "spacegroup", + "task_ids", + "band_gap", + "density", + "icsd_ids", + "cif", + "total_magnetization", + "oxide_type", + "tags", + "deprecated", + "full_formula" + ] +} diff --git a/schema/apse/db/third_party_sources.json b/schema/apse/db/third_party_sources.json new file mode 100644 index 000000000..22992c62f --- /dev/null +++ b/schema/apse/db/third_party_sources.json @@ -0,0 +1,20 @@ +{ + "$id": "apse/db/third-party-sources", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "third party sources", + "type": "object", + "properties": { + "source": { + "type": "string", + "enum": [ + "MaterialsProject", + "MaterialsProjectLegacy", + "ICSD", + "2dmatpedia" + ] + } + }, + "required": [ + "source" + ] +} diff --git a/schema/material.json b/schema/material.json index d12f2d848..355f2d909 100644 --- a/schema/material.json +++ b/schema/material.json @@ -31,8 +31,14 @@ "$ref": "properties_directory/derived_properties.json" }, "external": { - "description": "information about external sources of this material", - "$ref": "system/database_source.json" + "allOf": [ + { + "$ref": "system/database_source.json" + }, + { + "$ref": "apse/db/third_party_sources.json" + } + ] }, "src": { "description": "File information if material was exported from POSCAR, XYZ or UPF file.", diff --git a/src/py/mat3ra/esse/data/examples.py b/src/py/mat3ra/esse/data/examples.py index 992a35cf3..980426f02 100644 --- a/src/py/mat3ra/esse/data/examples.py +++ b/src/py/mat3ra/esse/data/examples.py @@ -1,2 +1,2 @@ import json -EXAMPLES = json.loads(r'''[{"data":{"phi":{"nelect":48,"phi":4.73414095269429,"scf_vbm":-1.6519,"scf_cbm":-1.6472,"Ef":-1.97822464,"scf_gap":0,"avg_max":2.7559163126942896,"scf_dir":false},"atoms":{"lattice_mat":[[3.353617811446221,0,0],[0,6.273423021773385,0],[0,0,33.313518]],"coords":[[0,0.6004615456553349,0.2002745956304112],[0.5,0.9651745521229684,0.205389889617873],[0,0.8600702878546368,0.2642586539633663],[0.5,0.3508476059345406,0.2471701152668883],[0.5,0.7055702442093444,0.1414059027438078],[0,0.2147957642231673,0.1584938427776558]],"elements":["Mo","Mo","Te","Te","Te","Te"],"abc":[3.35362,6.27342,33.31352],"angles":[90,90,90],"cartesian":false,"props":["","","","","",""]},"jid":"JVASP-677"},"path":"apse/db/nist_jarvis/2024.3.13/db_entry"},{"data":{"&CONTROL":{"calculation":"scf","title":"","verbosity":"low","restart_mode":"from_scratch","wf_collect":true,"tstress":true,"tprnfor":true,"outdir":"{{ JOB_WORK_DIR }}/outdir","wfcdir":"{{ JOB_WORK_DIR }}/outdir","prefix":"__prefix__","pseudo_dir":"{{ JOB_WORK_DIR }}/pseudo"},"&SYSTEM":{"ibrav":0,"nat":2,"ntyp":2,"ecutwfc":40,"ecutrho":200,"occupations":"smearing","degauss":0.005,"starting_magnetization":[0.01,0.02],"Hubbard_occ":[[1,1,0],[1,2,0.02]]},"&ELECTRONS":{"diagonalization":"david","diago_david_ndim":4,"diago_full_acc":true,"mixing_beta":0.3,"startingwfc":"atomic+random"},"&IONS":null,"&CELL":null,"ATOMIC_SPECIES":{"values":[{"X":"Cs","Mass_X":132.90543,"PseudoPot_X":"Cs.upf"},{"X":"Cl","Mass_X":35.4527,"PseudoPot_X":"Cl.upf"}]},"CELL_PARAMETERS":{"card_option":"angstrom","values":{"v1":[4.324582724,0,2.496799],"v2":[1.441527575,4.077255694,2.496799],"v3":[0,0,4.993598]}},"K_POINTS":{"card_option":"automatic","values":{"nk1":2,"nk2":2,"nk3":2,"sk1":0,"sk2":0,"sk3":0}}},"path":"apse/file/applications/espresso/7.2/pw.x"},{"data":{"min_vacuum_size":0,"in_unit_planes":true,"reorient_lattice":true,"symmetrize":false},"path":"apse/materials/builders/slab/pymatgen/parameters"},{"data":{"xDataArray":[0,1,2],"yDataSeries":[[0,0.5,1],[0,2.5,5]]},"path":"core/abstract/2d_data"},{"data":{"xAxis":{"label":"kpoint 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NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. 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(bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"apse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. 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Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/apse/materials/materials_project/__init__.py b/src/py/mat3ra/esse/models/apse/materials/materials_project/__init__.py new file mode 100644 index 000000000..1f5385052 --- /dev/null +++ b/src/py/mat3ra/esse/models/apse/materials/materials_project/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.28.5 diff --git a/src/py/mat3ra/esse/models/apse/materials/materials_project/summary.py b/src/py/mat3ra/esse/models/apse/materials/materials_project/summary.py new file mode 100644 index 000000000..23ddd134e --- /dev/null +++ b/src/py/mat3ra/esse/models/apse/materials/materials_project/summary.py @@ -0,0 +1,886 @@ +# generated by datamodel-codegen: +# filename: apse/materials/materials_project/summary.json +# version: 0.28.5 + +from __future__ import annotations + +from datetime import datetime +from typing import Any, Dict, List, Optional + +from pydantic import BaseModel, Field, RootModel + + +class BuilderMeta(BaseModel): + emmet_version: str + """ + Version of emmet library used + """ + pymatgen_version: str + """ + Version of pymatgen library used + """ + run_id: str + """ + Unique identifier for the calculation run + """ + batch_id: Optional[str] = None + """ + Batch identifier for grouped calculations + """ + database_version: str + """ + Version of the Materials Project database + """ + build_date: datetime + """ + Date when the calculation was performed + """ + license: str + """ + License information for the data + """ + + +class Symmetry(BaseModel): + crystal_system: str + """ + Crystal system classification + """ + symbol: str + """ + Space group symbol + """ + hall: Optional[str] = None + """ + Hall symbol + """ + number: int + """ + Space group number + """ + point_group: str + """ + Point group symbol + """ + symprec: float + """ + Symmetry precision tolerance + """ + angle_tolerance: float + """ + Angle tolerance for symmetry analysis + """ + version: str + """ + Version of symmetry analysis software + """ + + +class Origin(BaseModel): + name: str + """ + Origin name (e.g., structure, energy, magnetism) + """ + task_id: str + """ + Task identifier for this origin + """ + last_updated: datetime + """ + Last update for this origin + """ + + +class MatrixItem(RootModel[List[float]]): + root: List[float] + + +class Lattice(BaseModel): + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + """ + Lattice matrix + """ + pbc: List[bool] = Field(..., max_length=3, min_length=3) + """ + Periodic boundary conditions + """ + a: float + """ + Lattice parameter a + """ + b: float + """ + Lattice parameter b + """ + c: float + """ + Lattice parameter c + """ + alpha: float + """ + Lattice angle alpha + """ + beta: float + """ + Lattice angle beta + """ + gamma: float + """ + Lattice angle gamma + """ + volume: float + """ + Unit cell volume + """ + + +class Species(BaseModel): + element: str + """ + Chemical element + """ + occu: float + """ + Occupancy + """ + + +class Properties(BaseModel): + magmom: Optional[float] = None + """ + Magnetic moment + """ + + +class Site(BaseModel): + species: List[Species] + abc: List[float] = Field(..., max_length=3, min_length=3) + """ + Fractional coordinates + """ + properties: Optional[Properties] = None + label: str + """ + Site label + """ + xyz: List[float] = Field(..., max_length=3, min_length=3) + """ + Cartesian coordinates + """ + + +class Structure(BaseModel): + field_module: str = Field(..., alias="@module") + """ + Python module name + """ + field_class: str = Field(..., alias="@class") + """ + Python class name + """ + charge: float + """ + Total charge of the structure + """ + lattice: Lattice + properties: Dict[str, Any] + """ + Additional structure properties + """ + sites: List[Site] + + +class DecomposesToItem(BaseModel): + material_id: str + """ + Material ID of decomposition product + """ + formula: str + """ + Formula of decomposition product + """ + amount: float + """ + Amount of decomposition product + """ + + +class Xa(BaseModel): + edge: str + """ + XAS edge type (K, L, M, etc.) + """ + absorbing_element: str + """ + Element for XAS absorption + """ + spectrum_type: str + """ + Type of XAS spectrum (XANES, EXAFS, XAFS) + """ + + +class Lattice1(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint(BaseModel): + lattice: Lattice1 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Cbm(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint + energy: float + projections: Dict[str, List[List[float]]] + + +class Lattice2(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint1(BaseModel): + lattice: Lattice2 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Vbm(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint1 + energy: float + projections: Dict[str, List[List[float]]] + + +class SetyawanCurtarolo(BaseModel): + task_id: str + band_gap: float + cbm: Optional[Cbm] = None + vbm: Optional[Vbm] = None + efermi: Optional[float] = None + is_gap_direct: bool + is_metal: bool + magnetic_ordering: str + equivalent_labels: Dict[str, Dict[str, Dict[str, str]]] + nbands: float + direct_gap: float + + +class Lattice3(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint2(BaseModel): + lattice: Lattice3 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Cbm1(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint2 + energy: float + projections: Dict[str, List[List[float]]] + + +class Lattice4(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint3(BaseModel): + lattice: Lattice4 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Vbm1(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint3 + energy: float + projections: Dict[str, List[List[float]]] + + +class Hinuma(BaseModel): + task_id: str + band_gap: float + cbm: Optional[Cbm1] = None + vbm: Optional[Vbm1] = None + efermi: Optional[float] = None + is_gap_direct: bool + is_metal: bool + magnetic_ordering: str + equivalent_labels: Dict[str, Dict[str, Dict[str, str]]] + nbands: float + direct_gap: float + + +class Lattice5(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint4(BaseModel): + lattice: Lattice5 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Cbm2(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint4 + energy: float + projections: Dict[str, List[List[float]]] + + +class Lattice6(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint5(BaseModel): + lattice: Lattice6 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Vbm2(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint5 + energy: float + projections: Dict[str, List[List[float]]] + + +class LatimerMunro(BaseModel): + task_id: str + band_gap: float + cbm: Optional[Cbm2] = None + vbm: Optional[Vbm2] = None + efermi: Optional[float] = None + is_gap_direct: bool + is_metal: bool + magnetic_ordering: str + equivalent_labels: Dict[str, Dict[str, Dict[str, str]]] + nbands: float + direct_gap: float + + +class Bandstructure(BaseModel): + setyawan_curtarolo: Optional[SetyawanCurtarolo] = None + hinuma: Optional[Hinuma] = None + latimer_munro: Optional[LatimerMunro] = None + + +class Total(BaseModel): + task_id: str + band_gap: float + cbm: Optional[float] = None + vbm: Optional[float] = None + efermi: float + spin_polarization: Optional[float] = None + + +class S(BaseModel): + task_id: str + band_gap: float + cbm: Optional[float] = None + vbm: Optional[float] = None + efermi: float + spin_polarization: Optional[float] = None + + +class P(BaseModel): + task_id: str + band_gap: float + cbm: Optional[float] = None + vbm: Optional[float] = None + efermi: float + spin_polarization: Optional[float] = None + + +class D(BaseModel): + task_id: str + band_gap: float + cbm: Optional[float] = None + vbm: Optional[float] = None + efermi: float + spin_polarization: Optional[float] = None + + +class Elemental(BaseModel): + total: Optional[Dict[str, Total]] = None + s: Optional[Dict[str, S]] = None + p: Optional[Dict[str, P]] = None + d: Optional[Dict[str, D]] = None + + +class Orbital(BaseModel): + s: Optional[Dict[str, S]] = None + p: Optional[Dict[str, P]] = None + d: Optional[Dict[str, D]] = None + + +class Dos(BaseModel): + total: Optional[Dict[str, Total]] = None + elemental: Optional[Dict[str, Elemental]] = None + orbital: Optional[Orbital] = None + magnetic_ordering: Optional[str] = None + """ + Magnetic ordering type + """ + + +class BulkModulus(BaseModel): + voigt: float + """ + Voigt bulk modulus in GPa + """ + reuss: float + """ + Reuss bulk modulus in GPa + """ + vrh: float + """ + Voigt-Reuss-Hill bulk modulus in GPa + """ + + +class ShearModulus(BaseModel): + voigt: float + """ + Voigt shear modulus in GPa + """ + reuss: float + """ + Reuss shear modulus in GPa + """ + vrh: float + """ + Voigt-Reuss-Hill shear modulus in GPa + """ + + +class HasProps(BaseModel): + materials: bool + thermo: bool + xas: bool + grain_boundaries: bool + chemenv: bool + electronic_structure: bool + absorption: bool + bandstructure: bool + dos: bool + magnetism: bool + elasticity: bool + dielectric: bool + piezoelectric: bool + surface_properties: bool + oxi_states: bool + provenance: bool + charge_density: bool + eos: bool + phonon: bool + insertion_electrodes: bool + substrates: bool + + +class DatabaseIDs(BaseModel): + icsd: Optional[List[str]] = None + """ + ICSD database identifiers + """ + + +class MaterialsProjectSchema(BaseModel): + builder_meta: BuilderMeta + nsites: int + """ + Number of sites in the structure + """ + elements: List[str] + """ + List of chemical elements in the material + """ + nelements: int + """ + Number of unique elements + """ + composition: Dict[str, float] + """ + Chemical composition as element: count mapping + """ + composition_reduced: Dict[str, float] + """ + Reduced chemical composition + """ + formula_pretty: str + """ + Human-readable chemical formula + """ + formula_anonymous: str + """ + Anonymous chemical formula + """ + chemsys: str + """ + Chemical system identifier + """ + volume: float + """ + Unit cell volume in cubic Angstroms + """ + density: float + """ + Material density in g/cm³ + """ + density_atomic: float + """ + Atomic density + """ + symmetry: Symmetry + material_id: str + """ + Unique Materials Project identifier + """ + deprecated: bool + """ + Whether this material entry is deprecated + """ + deprecation_reasons: Optional[List[str]] = None + """ + Reasons for deprecation if applicable + """ + last_updated: datetime + """ + Last update timestamp + """ + origins: List[Origin] + warnings: List[str] + """ + Warning messages + """ + structure: Structure + property_name: str + """ + Name of the property endpoint + """ + task_ids: List[str] + """ + List of task identifiers + """ + uncorrected_energy_per_atom: float + """ + Uncorrected energy per atom in eV + """ + energy_per_atom: float + """ + Energy per atom in eV + """ + formation_energy_per_atom: float + """ + Formation energy per atom in eV + """ + energy_above_hull: float + """ + Energy above convex hull in eV + """ + is_stable: bool + """ + Whether the material is thermodynamically stable + """ + equilibrium_reaction_energy_per_atom: Optional[float] = None + """ + Equilibrium reaction energy per atom in eV + """ + decomposes_to: Optional[List[DecomposesToItem]] = None + xas: Optional[List[Xa]] = None + grain_boundaries: Optional[Dict[str, Any]] = None + """ + Grain boundary information + """ + band_gap: float + """ + Band gap in eV + """ + cbm: Optional[float] = None + """ + Conduction band minimum in eV + """ + vbm: Optional[float] = None + """ + Valence band maximum in eV + """ + efermi: Optional[float] = None + """ + Fermi energy in eV + """ + is_gap_direct: bool + """ + Whether the band gap is direct + """ + is_metal: bool + """ + Whether the material is metallic + """ + es_source_calc_id: Optional[str] = None + """ + Source calculation ID for electronic structure + """ + bandstructure: Optional[Bandstructure] = None + dos: Optional[Dos] = None + dos_energy_up: Optional[Dict[str, Any]] = None + """ + Density of states for spin up + """ + dos_energy_down: Optional[Dict[str, Any]] = None + """ + Density of states for spin down + """ + is_magnetic: bool + """ + Whether the material is magnetic + """ + ordering: str + """ + Magnetic ordering + """ + total_magnetization: float + """ + Total magnetization + """ + total_magnetization_normalized_vol: float + """ + Volume-normalized magnetization + """ + total_magnetization_normalized_formula_units: float + """ + Formula unit normalized magnetization + """ + num_magnetic_sites: float + """ + Number of magnetic sites + """ + num_unique_magnetic_sites: float + """ + Number of unique magnetic sites + """ + types_of_magnetic_species: List[str] + """ + Types of magnetic species + """ + bulk_modulus: Optional[BulkModulus] = None + shear_modulus: Optional[ShearModulus] = None + universal_anisotropy: Optional[float] = None + """ + Universal anisotropy index + """ + homogeneous_poisson: Optional[float] = None + """ + Homogeneous Poisson ratio + """ + e_total: Optional[float] = None + """ + Total energy + """ + e_ionic: Optional[float] = None + """ + Ionic energy + """ + e_electronic: Optional[float] = None + """ + Electronic energy + """ + n: Optional[float] = None + """ + Refractive index + """ + e_ij_max: Optional[float] = None + """ + Maximum elastic constant + """ + weighted_surface_energy_EV_PER_ANG2: Optional[float] = None + """ + Weighted surface energy in eV/Ų + """ + weighted_surface_energy: Optional[float] = None + """ + Weighted surface energy + """ + weighted_work_function: Optional[float] = None + """ + Weighted work function + """ + surface_anisotropy: Optional[float] = None + """ + Surface anisotropy + """ + shape_factor: Optional[float] = None + """ + Shape factor + """ + has_reconstructed: Optional[bool] = None + """ + Whether surface has reconstruction + """ + possible_species: Optional[List[str]] = None + """ + Possible ionic species + """ + has_props: HasProps + theoretical: bool + """ + Whether this is a theoretical material + """ + database_IDs: DatabaseIDs + + +class Lattice7(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint6(BaseModel): + lattice: Lattice7 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Cbm3(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint6 + energy: float + projections: Dict[str, List[List[float]]] + + +class Lattice8(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint7(BaseModel): + lattice: Lattice8 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class Vbm3(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint7 + energy: float + projections: Dict[str, List[List[float]]] + + +class BandstructureData(BaseModel): + task_id: str + band_gap: float + cbm: Optional[Cbm3] = None + vbm: Optional[Vbm3] = None + efermi: Optional[float] = None + is_gap_direct: bool + is_metal: bool + magnetic_ordering: str + equivalent_labels: Dict[str, Dict[str, Dict[str, str]]] + nbands: float + direct_gap: float + + +class Lattice9(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint8(BaseModel): + lattice: Lattice9 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class BandExtrema(BaseModel): + band_index: Dict[str, List[float]] + kpoint_index: List[float] + kpoint: Kpoint8 + energy: float + projections: Dict[str, List[List[float]]] + + +class Lattice10(BaseModel): + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + matrix: List[MatrixItem] = Field(..., max_length=3, min_length=3) + pbc: List[bool] = Field(..., max_length=3, min_length=3) + + +class Kpoint9(BaseModel): + lattice: Lattice10 + fcoords: List[float] = Field(..., max_length=3, min_length=3) + ccoords: List[float] = Field(..., max_length=3, min_length=3) + label: Optional[str] = None + field_module: str = Field(..., alias="@module") + field_class: str = Field(..., alias="@class") + + +class DosData(BaseModel): + task_id: str + band_gap: float + cbm: Optional[float] = None + vbm: Optional[float] = None + efermi: float + spin_polarization: Optional[float] = None diff --git a/src/py/mat3ra/esse/models/material/__init__.py b/src/py/mat3ra/esse/models/material/__init__.py index 26958251d..e67e2d778 100644 --- a/src/py/mat3ra/esse/models/material/__init__.py +++ b/src/py/mat3ra/esse/models/material/__init__.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py b/src/py/mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py index a432799f7..08e88d184 100644 --- a/src/py/mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema39( ] = Field(..., discriminator="name") +class DatabaseSourceSchema39(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name327(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema39(BaseModel): basis: BasisSchema40 = Field(..., title="basis schema") lattice: LatticeSchema39 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema39]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema39] = Field(None, title="database source schema") """ information about a database source """ @@ -1490,6 +1524,33 @@ class DerivedPropertiesSchema40( ] = Field(..., discriminator="name") +class DatabaseSourceSchema40(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name335(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1527,7 +1588,7 @@ class CrystalSchema40(BaseModel): basis: BasisSchema41 = Field(..., title="basis schema") lattice: LatticeSchema40 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema40]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema40] = Field(None, title="database source schema") """ information about a database source """ @@ -1922,6 +1983,33 @@ class DerivedPropertiesSchema41( ] = Field(..., discriminator="name") +class DatabaseSourceSchema41(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name343(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1959,7 +2047,7 @@ class CrystalSchema41(BaseModel): basis: BasisSchema42 = Field(..., title="basis schema") lattice: LatticeSchema41 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema41]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema41] = Field(None, title="database source schema") """ information about a database source """ @@ -2385,6 +2473,33 @@ class DerivedPropertiesSchema42( ] = Field(..., discriminator="name") +class DatabaseSourceSchema42(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name351(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2422,7 +2537,7 @@ class CrystalSchema42(BaseModel): basis: BasisSchema43 = Field(..., title="basis schema") lattice: LatticeSchema42 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema42]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema42] = Field(None, title="database source schema") """ information about a database source """ @@ -2817,6 +2932,33 @@ class DerivedPropertiesSchema43( ] = Field(..., discriminator="name") +class DatabaseSourceSchema43(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name359(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2854,7 +2996,7 @@ class CrystalSchema43(BaseModel): basis: BasisSchema44 = Field(..., title="basis schema") lattice: LatticeSchema43 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema43]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema43] = Field(None, title="database source schema") """ information about a database source """ @@ -3268,6 +3410,33 @@ class DerivedPropertiesSchema44( ] = Field(..., discriminator="name") +class DatabaseSourceSchema44(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name367(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3305,7 +3474,7 @@ class CrystalSchema44(BaseModel): basis: BasisSchema45 = Field(..., title="basis schema") lattice: LatticeSchema44 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema44]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema44] = Field(None, title="database source schema") """ information about a database source """ @@ -3700,6 +3869,33 @@ class DerivedPropertiesSchema45( ] = Field(..., discriminator="name") +class DatabaseSourceSchema45(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name375(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3737,7 +3933,7 @@ class CrystalSchema45(BaseModel): basis: BasisSchema46 = Field(..., title="basis schema") lattice: LatticeSchema45 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema45]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema45] = Field(None, title="database source schema") """ information about a database source """ @@ -4150,6 +4346,33 @@ class DerivedPropertiesSchema46( ] = Field(..., discriminator="name") +class DatabaseSourceSchema46(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name383(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -4187,7 +4410,7 @@ class CrystalSchema46(BaseModel): basis: BasisSchema47 = Field(..., title="basis schema") lattice: LatticeSchema46 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema46]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema46] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py index e185dbc07..a2b2429ec 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema30( ] = Field(..., discriminator="name") +class DatabaseSourceSchema30(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name255(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema30(BaseModel): basis: BasisSchema31 = Field(..., title="basis schema") lattice: LatticeSchema30 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema30]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema30] = Field(None, title="database source schema") """ information about a database source """ @@ -1490,6 +1524,33 @@ class DerivedPropertiesSchema31( ] = Field(..., discriminator="name") +class DatabaseSourceSchema31(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name263(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1527,7 +1588,7 @@ class CrystalSchema31(BaseModel): basis: BasisSchema32 = Field(..., title="basis schema") lattice: LatticeSchema31 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema31]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema31] = Field(None, title="database source schema") """ information about a database source """ @@ -1922,6 +1983,33 @@ class DerivedPropertiesSchema32( ] = Field(..., discriminator="name") +class DatabaseSourceSchema32(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name271(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1959,7 +2047,7 @@ class CrystalSchema32(BaseModel): basis: BasisSchema33 = Field(..., title="basis schema") lattice: LatticeSchema32 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema32]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema32] = Field(None, title="database source schema") """ information about a database source """ @@ -2385,6 +2473,33 @@ class DerivedPropertiesSchema33( ] = Field(..., discriminator="name") +class DatabaseSourceSchema33(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name279(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2422,7 +2537,7 @@ class CrystalSchema33(BaseModel): basis: BasisSchema34 = Field(..., title="basis schema") lattice: LatticeSchema33 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema33]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema33] = Field(None, title="database source schema") """ information about a database source """ @@ -2817,6 +2932,33 @@ class DerivedPropertiesSchema34( ] = Field(..., discriminator="name") +class DatabaseSourceSchema34(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name287(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2854,7 +2996,7 @@ class CrystalSchema34(BaseModel): basis: BasisSchema35 = Field(..., title="basis schema") lattice: LatticeSchema34 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema34]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema34] = Field(None, title="database source schema") """ information about a database source """ @@ -3268,6 +3410,33 @@ class DerivedPropertiesSchema35( ] = Field(..., discriminator="name") +class DatabaseSourceSchema35(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name295(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3305,7 +3474,7 @@ class CrystalSchema35(BaseModel): basis: BasisSchema36 = Field(..., title="basis schema") lattice: LatticeSchema35 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema35]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema35] = Field(None, title="database source schema") """ information about a database source """ @@ -3700,6 +3869,33 @@ class DerivedPropertiesSchema36( ] = Field(..., discriminator="name") +class DatabaseSourceSchema36(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name303(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3737,7 +3933,7 @@ class CrystalSchema36(BaseModel): basis: BasisSchema37 = Field(..., title="basis schema") lattice: LatticeSchema36 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema36]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema36] = Field(None, title="database source schema") """ information about a database source """ @@ -4150,6 +4346,33 @@ class DerivedPropertiesSchema37( ] = Field(..., discriminator="name") +class DatabaseSourceSchema37(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name311(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -4187,7 +4410,7 @@ class CrystalSchema37(BaseModel): basis: BasisSchema38 = Field(..., title="basis schema") lattice: LatticeSchema37 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema37]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema37] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py index 724b30680..ac457cd43 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema20( ] = Field(..., discriminator="name") +class DatabaseSourceSchema20(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name175(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema20(BaseModel): basis: BasisSchema21 = Field(..., title="basis schema") lattice: LatticeSchema20 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema20]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema20] = Field(None, title="database source schema") """ information about a database source """ @@ -1469,6 +1503,33 @@ class DerivedPropertiesSchema21( ] = Field(..., discriminator="name") +class DatabaseSourceSchema21(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name183(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1506,7 +1567,7 @@ class CrystalSchema21(BaseModel): basis: BasisSchema22 = Field(..., title="basis schema") lattice: LatticeSchema21 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema21]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema21] = Field(None, title="database source schema") """ information about a database source """ @@ -2024,6 +2085,33 @@ class DerivedPropertiesSchema22( ] = Field(..., discriminator="name") +class DatabaseSourceSchema22(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name191(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2061,7 +2149,7 @@ class CrystalSchema22(BaseModel): basis: BasisSchema23 = Field(..., title="basis schema") lattice: LatticeSchema22 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema22]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema22] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py index 41415703f..259467eb1 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py @@ -536,12 +536,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema5( ] = Field(..., discriminator="name") +class DatabaseSourceSchema5(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name55(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema5(BaseModel): basis: BasisSchema6 = Field(..., title="basis schema") lattice: LatticeSchema5 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema5]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema5] = Field(None, title="database source schema") """ information about a database source """ @@ -1490,6 +1524,33 @@ class DerivedPropertiesSchema6( ] = Field(..., discriminator="name") +class DatabaseSourceSchema6(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name63(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1527,7 +1588,7 @@ class CrystalSchema6(BaseModel): basis: BasisSchema7 = Field(..., title="basis schema") lattice: LatticeSchema6 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema6]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema6] = Field(None, title="database source schema") """ information about a database source """ @@ -1922,6 +1983,33 @@ class DerivedPropertiesSchema7( ] = Field(..., discriminator="name") +class DatabaseSourceSchema7(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name71(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1959,7 +2047,7 @@ class CrystalSchema7(BaseModel): basis: BasisSchema8 = Field(..., title="basis schema") lattice: LatticeSchema7 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema7]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema7] = Field(None, title="database source schema") """ information about a database source """ @@ -2385,6 +2473,33 @@ class DerivedPropertiesSchema8( ] = Field(..., discriminator="name") +class DatabaseSourceSchema8(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name79(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2422,7 +2537,7 @@ class CrystalSchema8(BaseModel): basis: BasisSchema9 = Field(..., title="basis schema") lattice: LatticeSchema8 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema8]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema8] = Field(None, title="database source schema") """ information about a database source """ @@ -2817,6 +2932,33 @@ class DerivedPropertiesSchema9( ] = Field(..., discriminator="name") +class DatabaseSourceSchema9(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name87(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2854,7 +2996,7 @@ class CrystalSchema9(BaseModel): basis: BasisSchema10 = Field(..., title="basis schema") lattice: LatticeSchema9 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema9]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema9] = Field(None, title="database source schema") """ information about a database source """ @@ -3268,6 +3410,33 @@ class DerivedPropertiesSchema10( ] = Field(..., discriminator="name") +class DatabaseSourceSchema10(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name95(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3305,7 +3474,7 @@ class CrystalSchema10(BaseModel): basis: BasisSchema11 = Field(..., title="basis schema") lattice: LatticeSchema10 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema10]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema10] = Field(None, title="database source schema") """ information about a database source """ @@ -3700,6 +3869,33 @@ class DerivedPropertiesSchema11( ] = Field(..., discriminator="name") +class DatabaseSourceSchema11(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name103(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -3737,7 +3933,7 @@ class CrystalSchema11(BaseModel): basis: BasisSchema12 = Field(..., title="basis schema") lattice: LatticeSchema11 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema11]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema11] = Field(None, title="database source schema") """ information about a database source """ @@ -4150,6 +4346,33 @@ class DerivedPropertiesSchema12( ] = Field(..., discriminator="name") +class DatabaseSourceSchema12(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name111(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -4187,7 +4410,7 @@ class CrystalSchema12(BaseModel): basis: BasisSchema13 = Field(..., title="basis schema") lattice: LatticeSchema12 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema12]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema12] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py index 0997e8fe0..860e46df5 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema24( ] = Field(..., discriminator="name") +class DatabaseSourceSchema24(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name207(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema24(BaseModel): basis: BasisSchema25 = Field(..., title="basis schema") lattice: LatticeSchema24 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema24]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema24] = Field(None, title="database source schema") """ information about a database source """ @@ -1482,6 +1516,33 @@ class DerivedPropertiesSchema25( ] = Field(..., discriminator="name") +class DatabaseSourceSchema25(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name215(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1519,7 +1580,7 @@ class CrystalSchema25(BaseModel): basis: BasisSchema26 = Field(..., title="basis schema") lattice: LatticeSchema25 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema25]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema25] = Field(None, title="database source schema") """ information about a database source """ @@ -1914,6 +1975,33 @@ class DerivedPropertiesSchema26( ] = Field(..., discriminator="name") +class DatabaseSourceSchema26(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name223(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1951,7 +2039,7 @@ class CrystalSchema26(BaseModel): basis: BasisSchema27 = Field(..., title="basis schema") lattice: LatticeSchema26 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema26]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema26] = Field(None, title="database source schema") """ information about a database source """ @@ -2352,6 +2440,33 @@ class DerivedPropertiesSchema27( ] = Field(..., discriminator="name") +class DatabaseSourceSchema27(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name231(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2389,7 +2504,7 @@ class CrystalSchema27(BaseModel): basis: BasisSchema28 = Field(..., title="basis schema") lattice: LatticeSchema27 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema27]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema27] = Field(None, title="database source schema") """ information about a database source """ @@ -2839,6 +2954,33 @@ class DerivedPropertiesSchema28( ] = Field(..., discriminator="name") +class DatabaseSourceSchema28(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name239(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2876,7 +3018,7 @@ class CrystalSchema28(BaseModel): basis: BasisSchema29 = Field(..., title="basis schema") lattice: LatticeSchema28 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema28]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema28] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py index 65b6e5dd3..ae8aa554f 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema14( ] = Field(..., discriminator="name") +class DatabaseSourceSchema14(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name127(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema14(BaseModel): basis: BasisSchema15 = Field(..., title="basis schema") lattice: LatticeSchema14 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema14]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema14] = Field(None, title="database source schema") """ information about a database source """ @@ -1482,6 +1516,33 @@ class DerivedPropertiesSchema15( ] = Field(..., discriminator="name") +class DatabaseSourceSchema15(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name135(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1519,7 +1580,7 @@ class CrystalSchema15(BaseModel): basis: BasisSchema16 = Field(..., title="basis schema") lattice: LatticeSchema15 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema15]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema15] = Field(None, title="database source schema") """ information about a database source """ @@ -1914,6 +1975,33 @@ class DerivedPropertiesSchema16( ] = Field(..., discriminator="name") +class DatabaseSourceSchema16(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name143(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1951,7 +2039,7 @@ class CrystalSchema16(BaseModel): basis: BasisSchema17 = Field(..., title="basis schema") lattice: LatticeSchema16 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema16]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema16] = Field(None, title="database source schema") """ information about a database source """ @@ -2352,6 +2440,33 @@ class DerivedPropertiesSchema17( ] = Field(..., discriminator="name") +class DatabaseSourceSchema17(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name151(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2389,7 +2504,7 @@ class CrystalSchema17(BaseModel): basis: BasisSchema18 = Field(..., title="basis schema") lattice: LatticeSchema17 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema17]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema17] = Field(None, title="database source schema") """ information about a database source """ @@ -2839,6 +2954,33 @@ class DerivedPropertiesSchema18( ] = Field(..., discriminator="name") +class DatabaseSourceSchema18(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name159(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -2876,7 +3018,7 @@ class CrystalSchema18(BaseModel): basis: BasisSchema19 = Field(..., title="basis schema") lattice: LatticeSchema18 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema18]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema18] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py index dc0c9c915..4244f4213 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py index ab02881cc..76f01f3ac 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -857,6 +864,33 @@ class DerivedPropertiesSchema59( ] = Field(..., discriminator="name") +class DatabaseSourceSchema58(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name550(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -894,7 +928,7 @@ class CrystalSchema55(BaseModel): basis: BasisSchema58 = Field(..., title="basis schema") lattice: LatticeSchema57 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema59]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema58] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py index f0ae41031..b46a9154f 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -857,6 +864,33 @@ class DerivedPropertiesSchema78( ] = Field(..., discriminator="name") +class DatabaseSourceSchema77(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name730(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -894,7 +928,7 @@ class CrystalSchema72(BaseModel): basis: BasisSchema77 = Field(..., title="basis schema") lattice: LatticeSchema77 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema78]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema77] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py index 4ae5ea41a..7b5d7018b 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py index 972178ee2..7a93fc04f 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py index d4a297d19..3c8d5defb 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py @@ -543,12 +543,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1041,6 +1048,33 @@ class DerivedPropertiesSchema62( ] = Field(..., discriminator="name") +class DatabaseSourceSchema61(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name586(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1078,7 +1112,7 @@ class CrystalSchema57(BaseModel): basis: BasisSchema61 = Field(..., title="basis schema") lattice: LatticeSchema61 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema62]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema61] = Field(None, title="database source schema") """ information about a database source """ @@ -1490,6 +1524,33 @@ class DerivedPropertiesSchema63( ] = Field(..., discriminator="name") +class DatabaseSourceSchema62(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name594(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1527,7 +1588,7 @@ class CrystalSchema58(BaseModel): basis: BasisSchema62 = Field(..., title="basis schema") lattice: LatticeSchema62 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema63]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema62] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py index 529e138f6..a93ade692 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py @@ -543,12 +543,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1041,6 +1048,33 @@ class DerivedPropertiesSchema65( ] = Field(..., discriminator="name") +class DatabaseSourceSchema64(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name610(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1078,7 +1112,7 @@ class CrystalSchema60(BaseModel): basis: BasisSchema64 = Field(..., title="basis schema") lattice: LatticeSchema64 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema65]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema64] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py index 929aa1a7c..51f12d99e 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema69( ] = Field(..., discriminator="name") +class DatabaseSourceSchema68(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name656(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema63(BaseModel): basis: BasisSchema68 = Field(..., title="basis schema") lattice: LatticeSchema68 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema69]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema68] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py index 5efb2107d..aebe9e786 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py @@ -538,12 +538,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1028,6 +1035,33 @@ class DerivedPropertiesSchema74( ] = Field(..., discriminator="name") +class DatabaseSourceSchema73(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name696(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1065,7 +1099,7 @@ class CrystalSchema68(BaseModel): basis: BasisSchema73 = Field(..., title="basis schema") lattice: LatticeSchema73 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema74]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema73] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py b/src/py/mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py index 65137034c..91ecfda85 100644 --- a/src/py/mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -857,6 +864,33 @@ class DerivedPropertiesSchema48( ] = Field(..., discriminator="name") +class DatabaseSourceSchema48(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name399(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -894,7 +928,7 @@ class CrystalSchema(BaseModel): basis: BasisSchema49 = Field(..., title="basis schema") lattice: LatticeSchema48 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema48]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema48] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py index aaa42a125..74e8dfe6f 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py index cbf535b20..642bec970 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py index 50b29a731..855743f8b 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py b/src/py/mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py index 89aa6dc63..1acd0e609 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py b/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py index 99f5dee4e..23becb37f 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py @@ -402,12 +402,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py index 951cae368..39afc9ad7 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py index b0ed96dd8..6232bd67e 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py @@ -543,12 +543,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py index c3035d345..3f3fcc4f9 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py index a0c84d0dc..fab1a1b7c 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py index ccba9341c..ddc59de14 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py index 64047a298..82b76101a 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py index d8981daa9..df7a9db38 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py index 0a930a8ec..83a93498c 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py index ccfcb1db1..36381e02f 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py index 2cd227471..b241567d0 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py index 37a1ab232..a12531117 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py @@ -530,12 +530,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ @@ -1020,6 +1027,33 @@ class DerivedPropertiesSchema71( ] = Field(..., discriminator="name") +class DatabaseSourceSchema70(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name672(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1057,7 +1091,7 @@ class CrystalSchema65(BaseModel): basis: BasisSchema70 = Field(..., title="basis schema") lattice: LatticeSchema70 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema71]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema70] = Field(None, title="database source schema") """ information about a database source """ @@ -1469,6 +1503,33 @@ class DerivedPropertiesSchema72( ] = Field(..., discriminator="name") +class DatabaseSourceSchema71(BaseModel): + id: Union[str, float] + """ + 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 + """ + source: Source + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + 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). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + 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 + """ + + class Name680(Enum): default = "default" atomsTooClose = "atomsTooClose" @@ -1506,7 +1567,7 @@ class CrystalSchema66(BaseModel): basis: BasisSchema71 = Field(..., title="basis schema") lattice: LatticeSchema71 = Field(..., title="lattice schema") derivedProperties: Optional[List[DerivedPropertiesSchema72]] = Field(None, title="derived properties schema") - external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + external: Optional[DatabaseSourceSchema71] = Field(None, title="database source schema") """ information about a database source """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py b/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py index eec6b6fae..0ce5a9496 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +++ b/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py @@ -396,12 +396,19 @@ class DerivedPropertiesSchema( ] = Field(..., discriminator="name") +class Source(Enum): + MaterialsProject = "MaterialsProject" + MaterialsProjectLegacy = "MaterialsProjectLegacy" + ICSD = "ICSD" + field_2dmatpedia = "2dmatpedia" + + class DatabaseSourceSchema(BaseModel): id: Union[str, float] """ 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 """ - source: str + source: Source """ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. """ diff --git a/src/py/mat3ra/esse/models/property/holder.py b/src/py/mat3ra/esse/models/property/holder.py index 0d151fe84..49266d3f1 100644 --- a/src/py/mat3ra/esse/models/property/holder.py +++ b/src/py/mat3ra/esse/models/property/holder.py @@ -3481,7 +3481,7 @@ class Info(BaseModel): """ -class Source3(BaseModel): +class Source58(BaseModel): type: str """ Type of the material property's source. @@ -3542,7 +3542,7 @@ class PropertyHolderSchema(BaseModel): """ container of the information, specific to each property """ - source: Source3 + source: Source58 exabyteId: List[str] """ Id of the corresponding item in the entity bank that this property is obtained for