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OPTIMADE provider "novel materials discovery (NOMAD)" (id: nmd)

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General information

Short description: A FAIR data sharing platform for materials science data

Project homepage: https://nomad-lab.eu

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/nmd

Number of structures: 18,710,022

Detailed information

(information checked on Thursday October 30, 2025 at 05:34 UTC)
Index metaDB (/info)State of the /info endpoint of the index meta-database found found Index metaDB versionVersion of the index meta-database v1 Index metaDB (/links)State of the /links endpoint of the index meta-database found found

Databases served by this provider

  • novel materials discovery (NOMAD) (nmd, default sub-database)

    https://nomad-lab.eu/prod/v1/optimade

    A FAIR data sharing platform for materials science data

    Properties served by this database:

    By entry type (click to expand):
    • references
      • The full list of standard OPTIMADE properties.
    • structures
      • The full list of standard OPTIMADE properties.
      • _nmd_archive_url Description:
        Type: string
      • _nmd_calc_id Description: Legacy field name, use `entry_id` instead.
        Type: string
      • _nmd_comment Description: A user provided comment for this entry
        Type: string
      • _nmd_domain Description: The material science domain
        Type: string
      • _nmd_entry_create_time Description: The date and time when the entry was created in nomad
        Type: timestamp
      • _nmd_entry_id Description: A persistent and globally unique identifier for the entry
        Type: string
      • _nmd_entry_name Description: A brief human readable name for the entry.
        Type: string
      • _nmd_entry_name__suggestion Description: A brief human readable name for the entry.
        Type: string
      • _nmd_entry_page_url Description:
        Type: string
      • _nmd_entry_type Description: The main schema definition. This is the name of the section used for data.
        Type: string
      • _nmd_external_db Description: The repository or external database where the original data resides
        Type: string
      • _nmd_external_id Description: A user provided external id. Usually the id for an entry in an external database where the data was imported from.
        Type: string
      • _nmd_files Description: The paths to the files within the upload that belong to this entry. All files within the same directory as the entry's mainfile are considered the auxiliary files that belong to the entry.
        Type: list
      • _nmd_last_processing_time Description: The date and time of the last processing.
        Type: timestamp
      • _nmd_mainfile Description: The path to the mainfile from the root directory of the uploaded files
        Type: string
      • _nmd_mainfile__suggestion Description: The path to the mainfile from the root directory of the uploaded files
        Type: string
      • _nmd_mainfile_key Description: Key used to differentiate between different *child entries* of an entry. For parent entries and entries that do not have any children, the value should be empty.
        Type: string
      • _nmd_n_quantities Description: Number of metainfo quantities parsed from the entry.
        Type: integer
      • _nmd_nomad_commit Description: The NOMAD commit used for the last processing
        Type: string
      • _nmd_nomad_distro_commit_url Description: The NOMAD distro commit url used for the last processing
        Type: string
      • _nmd_nomad_version Description: The NOMAD version used for the last processing
        Type: string
      • _nmd_origin Description: A short human readable description of the entries origin. Usually it is the handle of an external database/repository or the name of the main author.
        Type: string
      • _nmd_parser_name Description: The NOMAD parser used for the last processing
        Type: string
      • _nmd_pid Description: The unique, sequentially enumerated, integer PID that was used in the legacy NOMAD CoE. It allows to resolve URLs of the old NOMAD CoE Repository.
        Type: string
      • _nmd_processed Description: Indicates that the entry is successfully processed.
        Type: boolean
      • _nmd_processing_errors Description: Errors that occurred during processing
        Type: list
      • _nmd_publish_time Description: The date and time when the upload was published in nomad
        Type: timestamp
      • _nmd_published Description: Indicates if the entry is published
        Type: boolean
      • _nmd_quantities Description: All quantities that are used by this entry.
        Type: list
      • _nmd_raw_file_download_url Description:
        Type: string
      • _nmd_raw_id Description: The code specific identifier extracted from the entry's raw files by the parser, if supported.
        Type: string
      • _nmd_readonly Description: Indicates if the entry shall not be edited manually
        Type: boolean
      • _nmd_references Description: User provided references (URLs) for this entry
        Type: list
      • _nmd_results_eln_descriptions Description: 'Human descriptions that appear in ELN entries.
        Type: list
      • _nmd_results_eln_instruments Description: The name or type of instrument used in an activity, e.g. process or measurement.
        Type: list
      • _nmd_results_eln_lab_ids Description: The laboratory specific id for any item, e.g. sample, chemical, instrument.
        Type: list
      • _nmd_results_eln_lab_ids__suggestion Description: The laboratory specific id for any item, e.g. sample, chemical, instrument.
        Type: list
      • _nmd_results_eln_methods Description: The name or the applied method in an activity, e.g. process or measurement
        Type: list
      • _nmd_results_eln_names Description: Short human readable and descriptive names that appear in ELN entries.
        Type: list
      • _nmd_results_eln_sections Description: The type of sections used in entries to search for. By default these are the names of the used section definitions.
        Type: list
      • _nmd_results_eln_tags Description: Short tags that are useful to quickly search based on various user defined criteria.
        Type: list
      • _nmd_results_material_building_block Description: More exact classification for this system, i.e. the type of "building block" it represents. | Value | Description | | --------- | ----------------------- | | `'surface'` | Structure built from a unit cell that repeats periodically in two directions and at least twice, but not infinitely in a third direction. | | `'2D material'` | Structure built from a unit cell that repeats periodically in two directions and only once in a third direction. | | `'molecule'` | Molecule defined in the force-field topology | | `'monomer'` | Monomer defined in the force-field topology |
        Type: string
      • _nmd_results_material_building_block__suggestion Description: More exact classification for this system, i.e. the type of "building block" it represents. | Value | Description | | --------- | ----------------------- | | `'surface'` | Structure built from a unit cell that repeats periodically in two directions and at least twice, but not infinitely in a third direction. | | `'2D material'` | Structure built from a unit cell that repeats periodically in two directions and only once in a third direction. | | `'molecule'` | Molecule defined in the force-field topology | | `'monomer'` | Monomer defined in the force-field topology |
        Type: string
      • _nmd_results_material_chemical_formula_anonymous Description: Formula with the elements ordered by their reduced integer chemical proportion number, and the chemical species replaced by alphabetically ordered letters. The proportion number is omitted if it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are drawn from the english alphabet that may be extended by increasing the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This definition is in line with the similarly named OPTIMADE definition.
        Type: string
      • _nmd_results_material_chemical_formula_anonymous__suggestion Description: Formula with the elements ordered by their reduced integer chemical proportion number, and the chemical species replaced by alphabetically ordered letters. The proportion number is omitted if it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are drawn from the english alphabet that may be extended by increasing the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This definition is in line with the similarly named OPTIMADE definition.
        Type: string
      • _nmd_results_material_chemical_formula_descriptive Description: The chemical formula for a structure as a string in a form chosen by the API implementation.
        Type: string
      • _nmd_results_material_chemical_formula_descriptive__suggestion Description: The chemical formula for a structure as a string in a form chosen by the API implementation.
        Type: string
      • _nmd_results_material_chemical_formula_hill Description: The chemical formula for a structure in Hill form with element symbols followed by non-reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_hill__suggestion Description: The chemical formula for a structure in Hill form with element symbols followed by non-reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_iupac Description: Formula where the elements are ordered using a formal list loosely based on electronegativity as defined in the IUPAC nomenclature of inorganic chemistry (2005). Contains reduced integer chemical proportion numbers where the proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_iupac__suggestion Description: Formula where the elements are ordered using a formal list loosely based on electronegativity as defined in the IUPAC nomenclature of inorganic chemistry (2005). Contains reduced integer chemical proportion numbers where the proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_reduced Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_reduced__suggestion Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_chemical_formula_reduced_fragments Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: list
      • _nmd_results_material_compound_type Description: Classification based on the chemical formula.
        Type: list
      • _nmd_results_material_compound_type__suggestion Description: Classification based on the chemical formula.
        Type: list
      • _nmd_results_material_dimensionality Description: Dimensionality of the system. For atomistic systems this is automatically evaluated by using the topology-scaling algorithm: https://doi.org/10.1103/PhysRevLett.118.106101. | Value | Description | | --------- | ----------------------- | | `'0D'` | Not connected periodically | | `'1D'` | Periodically connected in one dimension | | `'2D'` | Periodically connected in two dimensions | | `'3D'` | Periodically connected in three dimensions |
        Type: string
      • _nmd_results_material_dimensionality__suggestion Description: Dimensionality of the system. For atomistic systems this is automatically evaluated by using the topology-scaling algorithm: https://doi.org/10.1103/PhysRevLett.118.106101. | Value | Description | | --------- | ----------------------- | | `'0D'` | Not connected periodically | | `'1D'` | Periodically connected in one dimension | | `'2D'` | Periodically connected in two dimensions | | `'3D'` | Periodically connected in three dimensions |
        Type: string
      • _nmd_results_material_elemental_composition_atomic_fraction Description: The atomic fraction of the element in the system it is contained within. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_elemental_composition_element Description: The symbol of the element, e.g. 'Pb'.
        Type: string
      • _nmd_results_material_elemental_composition_element__suggestion_suggestion Description: The symbol of the element, e.g. 'Pb'.
        Type: string
      • _nmd_results_material_elemental_composition_mass_fraction Description: The mass fraction of the element in the system it is contained within. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_elements Description: Names of the different elements present in the structure.
        Type: list
      • _nmd_results_material_elements__suggestion_suggestion Description: Names of the different elements present in the structure.
        Type: list
      • _nmd_results_material_elements_exclusive Description: String containing the chemical elements in alphabetical order and separated by a single whitespace. This quantity can be used for exclusive element searches where you want to find entries/materials with only certain given elements.
        Type: string
      • _nmd_results_material_functional_type Description: Classification based on the functional properties.
        Type: list
      • _nmd_results_material_functional_type__suggestion Description: Classification based on the functional properties.
        Type: list
      • _nmd_results_material_material_id Description: A fixed length, unique material identifier in the form of a hash digest.
        Type: string
      • _nmd_results_material_material_name Description: Meaningful names for this a material if any can be assigned.
        Type: string
      • _nmd_results_material_material_name__suggestion Description: Meaningful names for this a material if any can be assigned.
        Type: string
      • _nmd_results_material_n_elements Description: Number of different elements in the structure as an integer.
        Type: integer
      • _nmd_results_material_structural_type Description: Structural class determined from the atomic structure.
        Type: string
      • _nmd_results_material_structural_type__suggestion Description: Structural class determined from the atomic structure.
        Type: string
      • _nmd_results_material_symmetry_bravais_lattice Description: Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).
        Type: string
      • _nmd_results_material_symmetry_bravais_lattice__suggestion_suggestion Description: Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).
        Type: string
      • _nmd_results_material_symmetry_crystal_system Description: Name of the crystal system.
        Type: string
      • _nmd_results_material_symmetry_crystal_system__suggestion_suggestion Description: Name of the crystal system.
        Type: string
      • _nmd_results_material_symmetry_hall_number Description: The Hall number for this system.
        Type: integer
      • _nmd_results_material_symmetry_hall_symbol Description: The Hall symbol for this system.
        Type: string
      • _nmd_results_material_symmetry_hall_symbol__suggestion_suggestion Description: The Hall symbol for this system.
        Type: string
      • _nmd_results_material_symmetry_point_group Description: Symbol of the crystallographic point group in the Hermann-Mauguin notation.
        Type: string
      • _nmd_results_material_symmetry_point_group__suggestion_suggestion Description: Symbol of the crystallographic point group in the Hermann-Mauguin notation.
        Type: string
      • _nmd_results_material_symmetry_prototype_aflow_id Description: The identifier of this structure in the AFLOW encyclopedia of crystallographic prototypes: http://www.aflowlib.org/prototype-encyclopedia/index.html
        Type: string
      • _nmd_results_material_symmetry_prototype_aflow_id__suggestion_suggestion Description: The identifier of this structure in the AFLOW encyclopedia of crystallographic prototypes: http://www.aflowlib.org/prototype-encyclopedia/index.html
        Type: string
      • _nmd_results_material_symmetry_prototype_formula Description: The formula of the prototypical material for this structure.
        Type: string
      • _nmd_results_material_symmetry_space_group_number Description: Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.
        Type: integer
      • _nmd_results_material_symmetry_space_group_symbol Description: The International Union of Crystallography (IUC) short symbol of the 3D space group of this system.
        Type: string
      • _nmd_results_material_symmetry_space_group_symbol__suggestion_suggestion Description: The International Union of Crystallography (IUC) short symbol of the 3D space group of this system.
        Type: string
      • _nmd_results_material_symmetry_structure_name Description: A common name for this structure, e.g. fcc, bcc.
        Type: string
      • _nmd_results_material_symmetry_structure_name__suggestion Description: A common name for this structure, e.g. fcc, bcc.
        Type: string
      • _nmd_results_material_symmetry_strukturbericht_designation Description: Classification of the material according to the historically grown 'strukturbericht'.
        Type: string
      • _nmd_results_material_symmetry_strukturbericht_designation__suggestion_suggestion Description: Classification of the material according to the historically grown 'strukturbericht'.
        Type: string
      • _nmd_results_material_topology_accessible_surface_area Description: The surface area accessible is the area that is accessible to guest molecules in a porous system. It is generally considered to be the entire surface area that can be spanned by a probe of a specific radius. In NOMAD, by default we use a probe that has a radius of 1.86 Angstrom, which correspond to the covalent radii of nitrogen gas. For biomolecular system, a radii of 1.4 Angstrom can be used, which correspond to the covalent radii of water.
        Type: float
      • _nmd_results_material_topology_accessible_volume Description: Volume of unoccupied space in a system that can be accessible to guest molecules, like solvents.
        Type: float
      • _nmd_results_material_topology_active_orbitals_degeneracy Description: The number of states under the filling constraints applied to the orbital set. This implicitly assumes that all orbitals in the set are degenerate.
        Type: integer
      • _nmd_results_material_topology_active_orbitals_j_quantum_number Description: Total angular momentum quantum number $j = |l-s| ... l+s$. **Necessary with strong L-S coupling or non-collinear spin systems.**
        Type: list
      • _nmd_results_material_topology_active_orbitals_l_quantum_symbol Description: Azimuthal $l$ in symbolic form.
        Type: string
      • _nmd_results_material_topology_active_orbitals_mj_quantum_number Description: Azimuthal projection of the $j$ vector. **Necessary with strong L-S coupling or non-collinear spin systems.**
        Type: list
      • _nmd_results_material_topology_active_orbitals_ml_quantum_symbol Description: Magnetic quantum number $m_l$ in symbolic form.
        Type: string
      • _nmd_results_material_topology_active_orbitals_ms_quantum_symbol Description: Spin quantum number $m_s$ in symbolic form.
        Type: string
      • _nmd_results_material_topology_active_orbitals_n_electrons_excited Description: The electron charge excited for modelling purposes. Choices that deviate from 0 or 1 typically leverage Janak composition. Unless the `initial` state is chosen, the model corresponds to a single electron being excited in physical reality.
        Type: float
      • _nmd_results_material_topology_active_orbitals_n_quantum_number Description: Principal quantum number $n$.
        Type: integer
      • _nmd_results_material_topology_active_orbitals_occupation Description: The total number of electrons within the state (as defined by degeneracy) after exciting the model charge.
        Type: float
      • _nmd_results_material_topology_atomic_fraction Description: The atomic fraction of this system in the full structure it is contained in. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_topology_building_block Description: More exact classification for this system, i.e. the type of "building block" it represents. | Value | Description | | --------- | ----------------------- | | `'surface'` | Structure built from a unit cell that repeats periodically in two directions and at least twice, but not infinitely in a third direction. | | `'2D material'` | Structure built from a unit cell that repeats periodically in two directions and only once in a third direction. | | `'molecule'` | Molecule defined in the force-field topology | | `'monomer'` | Monomer defined in the force-field topology |
        Type: string
      • _nmd_results_material_topology_building_block__suggestion Description: More exact classification for this system, i.e. the type of "building block" it represents. | Value | Description | | --------- | ----------------------- | | `'surface'` | Structure built from a unit cell that repeats periodically in two directions and at least twice, but not infinitely in a third direction. | | `'2D material'` | Structure built from a unit cell that repeats periodically in two directions and only once in a third direction. | | `'molecule'` | Molecule defined in the force-field topology | | `'monomer'` | Monomer defined in the force-field topology |
        Type: string
      • _nmd_results_material_topology_cell_a Description: Length of the first basis vector.
        Type: float
      • _nmd_results_material_topology_cell_alpha Description: Angle between second and third basis vector.
        Type: float
      • _nmd_results_material_topology_cell_atomic_density Description: Atomic density of the material (atoms/volume).'
        Type: float
      • _nmd_results_material_topology_cell_b Description: Length of the second basis vector.
        Type: float
      • _nmd_results_material_topology_cell_beta Description: Angle between first and third basis vector.
        Type: float
      • _nmd_results_material_topology_cell_c Description: Length of the third basis vector.
        Type: float
      • _nmd_results_material_topology_cell_gamma Description: Angle between first and second basis vector.
        Type: float
      • _nmd_results_material_topology_cell_mass_density Description: Mass density of the material.
        Type: float
      • _nmd_results_material_topology_cell_volume Description: Volume of the cell.
        Type: float
      • _nmd_results_material_topology_chemical_formula_anonymous Description: Formula with the elements ordered by their reduced integer chemical proportion number, and the chemical species replaced by alphabetically ordered letters. The proportion number is omitted if it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are drawn from the english alphabet that may be extended by increasing the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This definition is in line with the similarly named OPTIMADE definition.
        Type: string
      • _nmd_results_material_topology_chemical_formula_anonymous__suggestion Description: Formula with the elements ordered by their reduced integer chemical proportion number, and the chemical species replaced by alphabetically ordered letters. The proportion number is omitted if it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are drawn from the english alphabet that may be extended by increasing the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This definition is in line with the similarly named OPTIMADE definition.
        Type: string
      • _nmd_results_material_topology_chemical_formula_descriptive Description: The chemical formula for a structure as a string in a form chosen by the API implementation.
        Type: string
      • _nmd_results_material_topology_chemical_formula_descriptive__suggestion Description: The chemical formula for a structure as a string in a form chosen by the API implementation.
        Type: string
      • _nmd_results_material_topology_chemical_formula_hill Description: The chemical formula for a structure in Hill form with element symbols followed by non-reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_hill__suggestion Description: The chemical formula for a structure in Hill form with element symbols followed by non-reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_iupac Description: Formula where the elements are ordered using a formal list loosely based on electronegativity as defined in the IUPAC nomenclature of inorganic chemistry (2005). Contains reduced integer chemical proportion numbers where the proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_iupac__suggestion Description: Formula where the elements are ordered using a formal list loosely based on electronegativity as defined in the IUPAC nomenclature of inorganic chemistry (2005). Contains reduced integer chemical proportion numbers where the proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_reduced Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_reduced__suggestion Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: string
      • _nmd_results_material_topology_chemical_formula_reduced_fragments Description: Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
        Type: list
      • _nmd_results_material_topology_child_systems Description: References to the child systems.
        Type: list
      • _nmd_results_material_topology_compound_type Description: Classification based on the chemical formula.
        Type: list
      • _nmd_results_material_topology_compound_type__suggestion Description: Classification based on the chemical formula.
        Type: list
      • _nmd_results_material_topology_description Description: A short description about this part of the topology.
        Type: string
      • _nmd_results_material_topology_dimensionality Description: Dimensionality of the system. For atomistic systems this is automatically evaluated by using the topology-scaling algorithm: https://doi.org/10.1103/PhysRevLett.118.106101. | Value | Description | | --------- | ----------------------- | | `'0D'` | Not connected periodically | | `'1D'` | Periodically connected in one dimension | | `'2D'` | Periodically connected in two dimensions | | `'3D'` | Periodically connected in three dimensions |
        Type: string
      • _nmd_results_material_topology_dimensionality__suggestion Description: Dimensionality of the system. For atomistic systems this is automatically evaluated by using the topology-scaling algorithm: https://doi.org/10.1103/PhysRevLett.118.106101. | Value | Description | | --------- | ----------------------- | | `'0D'` | Not connected periodically | | `'1D'` | Periodically connected in one dimension | | `'2D'` | Periodically connected in two dimensions | | `'3D'` | Periodically connected in three dimensions |
        Type: string
      • _nmd_results_material_topology_elemental_composition_atomic_fraction Description: The atomic fraction of the element in the system it is contained within. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_topology_elemental_composition_element Description: The symbol of the element, e.g. 'Pb'.
        Type: string
      • _nmd_results_material_topology_elemental_composition_element__suggestion_suggestion Description: The symbol of the element, e.g. 'Pb'.
        Type: string
      • _nmd_results_material_topology_elemental_composition_mass_fraction Description: The mass fraction of the element in the system it is contained within. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_topology_elements Description: Names of the different elements present in the structure.
        Type: list
      • _nmd_results_material_topology_elements__suggestion_suggestion Description: Names of the different elements present in the structure.
        Type: list
      • _nmd_results_material_topology_elements_exclusive Description: String containing the chemical elements in alphabetical order and separated by a single whitespace. This quantity can be used for exclusive element searches where you want to find entries/materials with only certain given elements.
        Type: string
      • _nmd_results_material_topology_functional_type Description: Classification based on the functional properties.
        Type: list
      • _nmd_results_material_topology_functional_type__suggestion Description: Classification based on the functional properties.
        Type: list
      • _nmd_results_material_topology_label Description: Descriptive label that identifies this structural part.
        Type: string
      • _nmd_results_material_topology_label__suggestion Description: Descriptive label that identifies this structural part.
        Type: string
      • _nmd_results_material_topology_largest_cavity_diameter Description: The largest cavity diameter is the largest sphere that can be inserted in a porous system without overlapping with any of the atoms in the system.
        Type: float
      • _nmd_results_material_topology_largest_included_sphere_along_free_sphere_path Description: The largest included sphere along free sphere path is largest sphere that can be inserted in the pore.
        Type: float
      • _nmd_results_material_topology_mass_fraction Description: The mass fraction of this system in the full structure it is contained within. Per definition a positive value less than or equal to 1.
        Type: float
      • _nmd_results_material_topology_material_id Description: A fixed length, unique material identifier in the form of a hash digest.
        Type: string
      • _nmd_results_material_topology_material_name Description: Meaningful names for this a material if any can be assigned.
        Type: string
      • _nmd_results_material_topology_material_name__suggestion Description: Meaningful names for this a material if any can be assigned.
        Type: string
      • _nmd_results_material_topology_method Description: The method used for identifying this system.
        Type: string
      • _nmd_results_material_topology_method__suggestion Description: The method used for identifying this system.
        Type: string
      • _nmd_results_material_topology_n_atoms Description: The total number of species (atoms, particles) in the system.
        Type: integer
      • _nmd_results_material_topology_n_channels Description: Number of channels present in the porous system, which correspond to the number of pores within the system.
        Type: integer
      • _nmd_results_material_topology_n_elements Description: Number of different elements in the structure as an integer.
        Type: integer
      • _nmd_results_material_topology_parent_system Description: Reference to the parent system.
        Type: string
      • _nmd_results_material_topology_pore_limiting_diameter Description: The pore limiting diameter is the largest sphere that can freely diffuse through the porous network without overlapping with any of the atoms in the system.
        Type: float
      • _nmd_results_material_topology_sbu_coordination_number Description: The number of connecting point in the secondary building units(sbu), which corresponds to the to the number of point of extension in the secondary building unit. Some common terminology include 1 : monotopic 2 : ditopic 3 : tritopic 4 : tetratopic 5 : pentatopic
        Type: integer
      • _nmd_results_material_topology_sbu_type Description: The topological representation of the metal secondary building units (sbus). The shape of most metal sbus are well defined and form the basis of most popular MOFs. The most common example is the paddlewheel, rodlike mofs, irmofs, uio66
        Type: string
      • _nmd_results_material_topology_sbu_type__suggestion Description: The topological representation of the metal secondary building units (sbus). The shape of most metal sbus are well defined and form the basis of most popular MOFs. The most common example is the paddlewheel, rodlike mofs, irmofs, uio66
        Type: string
      • _nmd_results_material_topology_structural_type Description: Structural class determined from the atomic structure.
        Type: string
      • _nmd_results_material_topology_structural_type__suggestion Description: Structural class determined from the atomic structure.
        Type: string
      • _nmd_results_material_topology_symmetry_bravais_lattice Description: Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).
        Type: string
      • _nmd_results_material_topology_symmetry_bravais_lattice__suggestion_suggestion Description: Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).
        Type: string
      • _nmd_results_material_topology_symmetry_crystal_system Description: Name of the crystal system.
        Type: string
      • _nmd_results_material_topology_symmetry_crystal_system__suggestion_suggestion Description: Name of the crystal system.
        Type: string
      • _nmd_results_material_topology_symmetry_hall_number Description: The Hall number for this system.
        Type: integer
      • _nmd_results_material_topology_symmetry_hall_symbol Description: The Hall symbol for this system.
        Type: string
      • _nmd_results_material_topology_symmetry_hall_symbol__suggestion_suggestion Description: The Hall symbol for this system.
        Type: string
      • _nmd_results_material_topology_symmetry_point_group Description: Symbol of the crystallographic point group in the Hermann-Mauguin notation.
        Type: string
      • _nmd_results_material_topology_symmetry_point_group__suggestion_suggestion Description: Symbol of the crystallographic point group in the Hermann-Mauguin notation.
        Type: string
      • _nmd_results_material_topology_symmetry_prototype_label_aflow Description: AFLOW label of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.
        Type: string
      • _nmd_results_material_topology_symmetry_prototype_label_aflow__suggestion_suggestion Description: AFLOW label of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.
        Type: string
      • _nmd_results_material_topology_symmetry_prototype_name Description: A common name for this prototypical structure, e.g. fcc, bcc.
        Type: string
      • _nmd_results_material_topology_symmetry_prototype_name__suggestion Description: A common name for this prototypical structure, e.g. fcc, bcc.
        Type: string
      • _nmd_results_material_topology_symmetry_space_group_number Description: Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.
        Type: integer
      • _nmd_results_material_topology_symmetry_space_group_symbol Description: The International Union of Crystallography (IUC) short symbol of the 3D space group of this system.
        Type: string
      • _nmd_results_material_topology_symmetry_space_group_symbol__suggestion_suggestion Description: The International Union of Crystallography (IUC) short symbol of the 3D space group of this system.
        Type: string
      • _nmd_results_material_topology_symmetry_strukturbericht_designation Description: Classification of the material according to the historically grown 'strukturbericht'.
        Type: string
      • _nmd_results_material_topology_symmetry_strukturbericht_designation__suggestion_suggestion Description: Classification of the material according to the historically grown 'strukturbericht'.
        Type: string
      • _nmd_results_material_topology_system_id Description: That path of this section within the metainfo that is used as a unique identifier.
        Type: string
      • _nmd_results_material_topology_system_relation_type Description: The type of relation between a system and it's parent. | Value | Description | | --------- | ----------------------- | | `'root'` | System representing the entire structure, has no parent system. | | `'subsystem'` | A single logical entity extracted from the parent system. | | `'group'` | A logical group of subsystems within the parent, e.g. a group of molecules in MD. | | `'primitive_cell'` | The conventional cell from which the parent is constructed from. | | `'conventional_cell'` | The primitive cell from which the parent is constructed from. |
        Type: string
      • _nmd_results_material_topology_system_relation_type__suggestion Description: The type of relation between a system and it's parent. | Value | Description | | --------- | ----------------------- | | `'root'` | System representing the entire structure, has no parent system. | | `'subsystem'` | A single logical entity extracted from the parent system. | | `'group'` | A logical group of subsystems within the parent, e.g. a group of molecules in MD. | | `'primitive_cell'` | The conventional cell from which the parent is constructed from. | | `'conventional_cell'` | The primitive cell from which the parent is constructed from. |
        Type: string
      • _nmd_results_material_topology_void_fraction Description: Ratio of the the volume of the unoccupied space in the system to the volume of the entire system. It is a good proxy to determine how porous a system is. Highly porous systems often have a larger void fraction, meanwhile compact or dense systems have smaller void fractions.
        Type: float
      • _nmd_results_method_measurement_xrd_diffraction_method_name Description: The diffraction method used to obtain the diffraction pattern. | X-Ray Diffraction Method | Description | |------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| | **Powder X-Ray Diffraction (PXRD)** | The term "powder" refers more to the random orientation of small crystallites than to the physical form of the sample. Can be used with non-powder samples if they present random crystallite orientations. | | **Single Crystal X-Ray Diffraction (SCXRD)** | Used for determining the atomic structure of a single crystal. | | **High-Resolution X-Ray Diffraction (HRXRD)** | A technique typically used for detailed characterization of epitaxial thin films using precise diffraction measurements. | | **Small-Angle X-Ray Scattering (SAXS)** | Used for studying nanostructures in the size range of 1-100 nm. Provides information on particle size, shape, and distribution. | | **X-Ray Reflectivity (XRR)** | Used to study thin film layers, interfaces, and multilayers. Provides info on film thickness, density, and roughness. | | **Grazing Incidence X-Ray Diffraction (GIXRD)** | Primarily used for the analysis of thin films with the incident beam at a fixed shallow angle. | | **Reciprocal Space Mapping (RSM)** | High-resolution XRD method to measure diffracted intensity in a 2-dimensional region of reciprocal space. Provides information about the real-structure (lattice mismatch, domain structure, stress and defects) in single-crystalline and epitaxial samples.|
        Type: string
      • _nmd_results_method_measurement_xrd_diffraction_method_name__suggestion Description: The diffraction method used to obtain the diffraction pattern. | X-Ray Diffraction Method | Description | |------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| | **Powder X-Ray Diffraction (PXRD)** | The term "powder" refers more to the random orientation of small crystallites than to the physical form of the sample. Can be used with non-powder samples if they present random crystallite orientations. | | **Single Crystal X-Ray Diffraction (SCXRD)** | Used for determining the atomic structure of a single crystal. | | **High-Resolution X-Ray Diffraction (HRXRD)** | A technique typically used for detailed characterization of epitaxial thin films using precise diffraction measurements. | | **Small-Angle X-Ray Scattering (SAXS)** | Used for studying nanostructures in the size range of 1-100 nm. Provides information on particle size, shape, and distribution. | | **X-Ray Reflectivity (XRR)** | Used to study thin film layers, interfaces, and multilayers. Provides info on film thickness, density, and roughness. | | **Grazing Incidence X-Ray Diffraction (GIXRD)** | Primarily used for the analysis of thin films with the incident beam at a fixed shallow angle. | | **Reciprocal Space Mapping (RSM)** | High-resolution XRD method to measure diffracted intensity in a 2-dimensional region of reciprocal space. Provides information about the real-structure (lattice mismatch, domain structure, stress and defects) in single-crystalline and epitaxial samples.|
        Type: string
      • _nmd_results_method_method_id Description: Identifier for the used method. Only available for a subset of entries for which the methodology has been identified with precision.
        Type: string
      • _nmd_results_method_method_name Description: Common name for the used method.
        Type: string
      • _nmd_results_method_method_name__suggestion Description: Common name for the used method.
        Type: string
      • _nmd_results_method_simulation_bse_basis_set_type Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_bse_basis_set_type__suggestion Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_bse_gw_type Description: GW Hedin's self-consistency cycle: | Name | Description | Reference | | --------- | -------------------------------- | --------------------- | | `'G0W0'` | single-shot | PRB 74, 035101 (2006) | | `'scGW'` | self-consistent G and W | PRB 75, 235102 (2007) | | `'scGW0'` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) | | `'scG0W'` | self-consistent W with fixed G0 | - | | `'ev-scGW0'` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) | | `'ev-scGW'` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) | | `'qp-scGW0'` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) | | `'qp-scGW'` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |
        Type: string
      • _nmd_results_method_simulation_bse_gw_type__suggestion Description: GW Hedin's self-consistency cycle: | Name | Description | Reference | | --------- | -------------------------------- | --------------------- | | `'G0W0'` | single-shot | PRB 74, 035101 (2006) | | `'scGW'` | self-consistent G and W | PRB 75, 235102 (2007) | | `'scGW0'` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) | | `'scG0W'` | self-consistent W with fixed G0 | - | | `'ev-scGW0'` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) | | `'ev-scGW'` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) | | `'qp-scGW0'` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) | | `'qp-scGW'` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |
        Type: string
      • _nmd_results_method_simulation_bse_solver Description: Solver algotithm used to diagonalize the BSE Hamiltonian. | Name | Description | Reference | | --------- | ----------------------- | ----------- | | `'Full-diagonalization'` | Full diagonalization of the BSE Hamiltonian | - | | `'Lanczos-Haydock'` | Subspace iterative Lanczos-Haydock algorithm | https://doi.org/10.1103/PhysRevB.59.5441 | | `'GMRES'` | Generalized minimal residual method | https://doi.org/10.1137/0907058 | | `'SLEPc'` | Scalable Library for Eigenvalue Problem Computations | https://slepc.upv.es/ | | `'TDA'` | Tamm-Dancoff approximation | https://doi.org/10.1016/S0009-2614(99)01149-5 |
        Type: string
      • _nmd_results_method_simulation_bse_solver__suggestion Description: Solver algotithm used to diagonalize the BSE Hamiltonian. | Name | Description | Reference | | --------- | ----------------------- | ----------- | | `'Full-diagonalization'` | Full diagonalization of the BSE Hamiltonian | - | | `'Lanczos-Haydock'` | Subspace iterative Lanczos-Haydock algorithm | https://doi.org/10.1103/PhysRevB.59.5441 | | `'GMRES'` | Generalized minimal residual method | https://doi.org/10.1137/0907058 | | `'SLEPc'` | Scalable Library for Eigenvalue Problem Computations | https://slepc.upv.es/ | | `'TDA'` | Tamm-Dancoff approximation | https://doi.org/10.1016/S0009-2614(99)01149-5 |
        Type: string
      • _nmd_results_method_simulation_bse_starting_point_names Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_bse_starting_point_names__suggestion Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_bse_starting_point_type Description: The libXC based xc functional classification used in the starting point DFT simulation.
        Type: string
      • _nmd_results_method_simulation_bse_type Description: Type of BSE hamiltonian solved: H_BSE = H_diagonal + 2 * gx * Hx - gc * Hc where gx, gc specifies the type. Online resources for the theory: - http://exciting.wikidot.com/carbon-excited-states-from-bse#toc1 - https://www.vasp.at/wiki/index.php/Bethe-Salpeter-equations_calculations - https://docs.abinit.org/theory/bse/ - https://www.yambo-code.eu/wiki/index.php/Bethe-Salpeter_kernel | Name | Description | | --------- | ----------------------- | | `'Singlet'` | gx = 1, gc = 1 | | `'Triplet'` | gx = 0, gc = 1 | | `'IP'` | Independent-particle approach | | `'RPA'` | Random Phase Approximation |
        Type: string
      • _nmd_results_method_simulation_bse_type__suggestion Description: Type of BSE hamiltonian solved: H_BSE = H_diagonal + 2 * gx * Hx - gc * Hc where gx, gc specifies the type. Online resources for the theory: - http://exciting.wikidot.com/carbon-excited-states-from-bse#toc1 - https://www.vasp.at/wiki/index.php/Bethe-Salpeter-equations_calculations - https://docs.abinit.org/theory/bse/ - https://www.yambo-code.eu/wiki/index.php/Bethe-Salpeter_kernel | Name | Description | | --------- | ----------------------- | | `'Singlet'` | gx = 1, gc = 1 | | `'Triplet'` | gx = 0, gc = 1 | | `'IP'` | Independent-particle approach | | `'RPA'` | Random Phase Approximation |
        Type: string
      • _nmd_results_method_simulation_dft_basis_set_type Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_dft_basis_set_type__suggestion Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_dft_core_electron_treatment Description: How the core electrons are described.
        Type: string
      • _nmd_results_method_simulation_dft_core_electron_treatment__suggestion Description: How the core electrons are described.
        Type: string
      • _nmd_results_method_simulation_dft_exact_exchange_mixing_factor Description: Amount of exact exchange mixed in with the XC functional (value range = [0,1]).
        Type: float
      • _nmd_results_method_simulation_dft_hubbard_kanamori_model_j Description: Value of the exchange interaction. In rotational invariant systems, j = jh.
        Type: float
      • _nmd_results_method_simulation_dft_hubbard_kanamori_model_u Description: Value of the (intraorbital) Hubbard interaction
        Type: float
      • _nmd_results_method_simulation_dft_hubbard_kanamori_model_u_effective Description: Value of the effective U parameter (u - j).
        Type: float
      • _nmd_results_method_simulation_dft_jacobs_ladder Description: Functional classification in line with Jacob's Ladder. For more information, see https://doi.org/10.1063/1.1390175 (original paper); https://doi.org/10.1103/PhysRevLett.91.146401 (meta-GGA); and https://doi.org/10.1063/1.1904565 (hyper-GGA).
        Type: string
      • _nmd_results_method_simulation_dft_relativity_method Description: Describes the relativistic treatment used for the calculation of the final energy and related quantities. If skipped or empty, no relativistic treatment is applied.
        Type: string
      • _nmd_results_method_simulation_dft_relativity_method__suggestion Description: Describes the relativistic treatment used for the calculation of the final energy and related quantities. If skipped or empty, no relativistic treatment is applied.
        Type: string
      • _nmd_results_method_simulation_dft_scf_threshold_energy_change Description: Specifies the threshold for the total energy change between two subsequent self-consistent field (SCF) iterations. The SCF is considered converged when the total-energy change between two SCF cycles is below the threshold (possibly in combination with other criteria).
        Type: float
      • _nmd_results_method_simulation_dft_smearing_kind Description: Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free) Valid values are: | Smearing kind | Description | | ------------------------- | --------------------------------- | | `"empty"` | No smearing is applied | | `"gaussian"` | Gaussian smearing | | `"fermi"` | Fermi smearing | | `"marzari-vanderbilt"` | Marzari-Vanderbilt smearing | | `"methfessel-paxton"` | Methfessel-Paxton smearing | | `"tetrahedra"` | Interpolation of state energies and occupations (ignores smearing_width) |
        Type: string
      • _nmd_results_method_simulation_dft_smearing_kind__suggestion Description: Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free) Valid values are: | Smearing kind | Description | | ------------------------- | --------------------------------- | | `"empty"` | No smearing is applied | | `"gaussian"` | Gaussian smearing | | `"fermi"` | Fermi smearing | | `"marzari-vanderbilt"` | Marzari-Vanderbilt smearing | | `"methfessel-paxton"` | Methfessel-Paxton smearing | | `"tetrahedra"` | Interpolation of state energies and occupations (ignores smearing_width) |
        Type: string
      • _nmd_results_method_simulation_dft_smearing_width Description: Specifies the width of the smearing in energy for the electron occupation used to calculate the free energy (see energy_free). *NOTE:* Not all methods specified in smearing_kind uses this value.
        Type: float
      • _nmd_results_method_simulation_dft_spin_polarized Description: Whether the calculation is spin-polarized.
        Type: boolean
      • _nmd_results_method_simulation_dft_van_der_Waals_method Description: The used van der Waals method.
        Type: string
      • _nmd_results_method_simulation_dft_van_der_Waals_method__suggestion Description: The used van der Waals method.
        Type: string
      • _nmd_results_method_simulation_dft_xc_functional_names Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_dft_xc_functional_names__suggestion Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_dft_xc_functional_type Description: Functional classification in line with Jacob's Ladder. For more information, see https://doi.org/10.1063/1.1390175 (original paper); https://doi.org/10.1103/PhysRevLett.91.146401 (meta-GGA); and https://doi.org/10.1063/1.1904565 (hyper-GGA).
        Type: string
      • _nmd_results_method_simulation_dmft_analytical_continuation Description: Analytical continuation used to continuate the imaginary space Green's functions into the real frequencies space. | Name | Description | Reference | | -------------- | ------------------- | -------------------------------- | | `'Pade'` | Pade's approximant | https://www.sciencedirect.com/science/article/pii/0021999173901277?via%3Dihub | | `'MaxEnt'` | Maximum Entropy method | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.41.2380 | | `'SVD'` | Singular value decomposition | https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.75.517 | | `'Stochastic'` | Stochastic method | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.57.10287 |
        Type: string
      • _nmd_results_method_simulation_dmft_impurity_solver_type Description: Impurity solver method used in the DMFT loop: | Name | Reference | | ----------------- | ------------------------------------ | | `'CT-INT'` | Rubtsov et al., JEPT Lett 80 (2004) | | `'CT-HYB'` | Werner et al., PRL 97 (2006) | | `'CT-AUX'` | Gull et al., EPL 82 (2008) | | `'ED'` | Caffarrel et al, PRL 72 (1994) | | `'NRG'` | Bulla et al., RMP 80 (2008) | | `'MPS'` | Ganahl et al., PRB 90 (2014) | | `'IPT'` | Georges et al., PRB 45 (1992) | | `'NCA'` | Pruschke et al., PRB 47 (1993) | | `'OCA'` | Pruschke et al., PRB 47 (1993) | | `'slave_bosons'` | Kotliar et al., PRL 57 (1986) | | `'hubbard_I'` | - |
        Type: string
      • _nmd_results_method_simulation_dmft_impurity_solver_type__suggestion Description: Impurity solver method used in the DMFT loop: | Name | Reference | | ----------------- | ------------------------------------ | | `'CT-INT'` | Rubtsov et al., JEPT Lett 80 (2004) | | `'CT-HYB'` | Werner et al., PRL 97 (2006) | | `'CT-AUX'` | Gull et al., EPL 82 (2008) | | `'ED'` | Caffarrel et al, PRL 72 (1994) | | `'NRG'` | Bulla et al., RMP 80 (2008) | | `'MPS'` | Ganahl et al., PRB 90 (2014) | | `'IPT'` | Georges et al., PRB 45 (1992) | | `'NCA'` | Pruschke et al., PRB 47 (1993) | | `'OCA'` | Pruschke et al., PRB 47 (1993) | | `'slave_bosons'` | Kotliar et al., PRL 57 (1986) | | `'hubbard_I'` | - |
        Type: string
      • _nmd_results_method_simulation_dmft_inverse_temperature Description: Inverse temperature = 1/(kB*T).
        Type: float
      • _nmd_results_method_simulation_dmft_jh Description: Value of the (interorbital) Hund's coupling.
        Type: float
      • _nmd_results_method_simulation_dmft_magnetic_state Description: Magnetic state in which the DMFT calculation is done.
        Type: string
      • _nmd_results_method_simulation_dmft_magnetic_state__suggestion Description: Magnetic state in which the DMFT calculation is done.
        Type: string
      • _nmd_results_method_simulation_dmft_u Description: Value of the (intraorbital) Hubbard interaction
        Type: float
      • _nmd_results_method_simulation_gw_basis_set_type Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_gw_basis_set_type__suggestion Description: The used basis set functions.
        Type: string
      • _nmd_results_method_simulation_gw_starting_point_names Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_gw_starting_point_names__suggestion Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_results_method_simulation_gw_starting_point_type Description: The libXC based xc functional classification used in the starting point DFT simulation.
        Type: string
      • _nmd_results_method_simulation_gw_type Description: GW Hedin's self-consistency cycle: | Name | Description | Reference | | --------- | -------------------------------- | --------------------- | | `'G0W0'` | single-shot | PRB 74, 035101 (2006) | | `'scGW'` | self-consistent G and W | PRB 75, 235102 (2007) | | `'scGW0'` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) | | `'scG0W'` | self-consistent W with fixed G0 | - | | `'ev-scGW0'` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) | | `'ev-scGW'` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) | | `'qp-scGW0'` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) | | `'qp-scGW'` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |
        Type: string
      • _nmd_results_method_simulation_gw_type__suggestion Description: GW Hedin's self-consistency cycle: | Name | Description | Reference | | --------- | -------------------------------- | --------------------- | | `'G0W0'` | single-shot | PRB 74, 035101 (2006) | | `'scGW'` | self-consistent G and W | PRB 75, 235102 (2007) | | `'scGW0'` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) | | `'scG0W'` | self-consistent W with fixed G0 | - | | `'ev-scGW0'` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) | | `'ev-scGW'` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) | | `'qp-scGW0'` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) | | `'qp-scGW'` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |
        Type: string
      • _nmd_results_method_simulation_precision_apw_cutoff Description: The spherical cutoff parameter for the interstitial plane waves in the LAPW family. This cutoff is unitless, referring to the product of the smallest muffin-tin radius and the length of the cutoff reciprocal vector ($r_{MT} * |K_{cut}|$).
        Type: float
      • _nmd_results_method_simulation_precision_basis_set Description: The type of basis set used by the program. | Value | Description | | ------------------------------ | --------------------------------- | | `'APW'` | Augmented plane waves | | `'LAPW'` | Linearized augmented plane waves | | `'APW+lo'` | Augmented plane waves with local orbitals | | `'LAPW+lo'` | Linearized augmented plane waves with local orbitals | | `'(L)APW'` | A combination of APW and LAPW | | `'(L)APW+lo'` | A combination of APW and LAPW with local orbitals | | `'plane waves'` | Plane waves | | `'gaussians + plane waves'` | Basis set of the Quickstep algorithm (DOI: 10.1016/j.cpc.2004.12.014) | | `'real-space grid'` | Real-space grid | | `'suppport functions'` | Support functions |
        Type: string
      • _nmd_results_method_simulation_precision_basis_set__suggestion Description: The type of basis set used by the program. | Value | Description | | ------------------------------ | --------------------------------- | | `'APW'` | Augmented plane waves | | `'LAPW'` | Linearized augmented plane waves | | `'APW+lo'` | Augmented plane waves with local orbitals | | `'LAPW+lo'` | Linearized augmented plane waves with local orbitals | | `'(L)APW'` | A combination of APW and LAPW | | `'(L)APW+lo'` | A combination of APW and LAPW with local orbitals | | `'plane waves'` | Plane waves | | `'gaussians + plane waves'` | Basis set of the Quickstep algorithm (DOI: 10.1016/j.cpc.2004.12.014) | | `'real-space grid'` | Real-space grid | | `'suppport functions'` | Support functions |
        Type: string
      • _nmd_results_method_simulation_precision_k_line_density Description: Amount of sampled k-points per unit reciprocal length along each axis. Contains the least precise density out of all axes. Should only be compared between calulations of similar dimensionality.
        Type: float
      • _nmd_results_method_simulation_precision_native_tier Description: The code-specific tag indicating the precision used for the basis set and meshes of numerical routines. Supported codes (with hyperlinks to the relevant documentation): - [`VASP`](https://www.vasp.at/wiki/index.php/PREC) - `FHI-aims` - [`CASTEP`](http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html#modules/castep/tskcastepsetelecquality.htm?Highlight=ultra-fine)
        Type: string
      • _nmd_results_method_simulation_precision_planewave_cutoff Description: Spherical cutoff in reciprocal space for a plane-wave basis set. It is the energy of the highest plane-wave ($\frac{\hbar^2|k+G|^2}{2m_e}$) included in the basis set.
        Type: float
      • _nmd_results_method_simulation_program_name Description: The name of the used program.
        Type: string
      • _nmd_results_method_simulation_program_name__suggestion Description: The name of the used program.
        Type: string
      • _nmd_results_method_simulation_program_version Description: The version of the used program.
        Type: string
      • _nmd_results_method_simulation_program_version__suggestion Description: The version of the used program.
        Type: string
      • _nmd_results_method_simulation_program_version_internal Description: The version tag used internally by the development team.
        Type: string
      • _nmd_results_method_simulation_program_version_internal__suggestion Description: The version tag used internally by the development team.
        Type: string
      • _nmd_results_method_simulation_tb_localization_type Description: Localization type of the Wannier orbitals.
        Type: string
      • _nmd_results_method_simulation_tb_localization_type__suggestion Description: Localization type of the Wannier orbitals.
        Type: string
      • _nmd_results_method_simulation_tb_type Description: Tight-binding model type: Slater Koster fitting, DFTB approximation, xTB perturbation theory, or Wannier projection.
        Type: string
      • _nmd_results_method_simulation_tb_type__suggestion Description: Tight-binding model type: Slater Koster fitting, DFTB approximation, xTB perturbation theory, or Wannier projection.
        Type: string
      • _nmd_results_method_workflow_name Description: no description available
        Type: string
      • _nmd_results_method_workflow_name__suggestion Description: no description available
        Type: string
      • _nmd_results_properties_available_properties Description: Subset of the property names that are present in this entry.
        Type: list
      • _nmd_results_properties_catalytic_catalyst_catalyst_name Description: Custom name of the studied catalyst.
        Type: string
      • _nmd_results_properties_catalytic_catalyst_catalyst_name__suggestion Description: Custom name of the studied catalyst.
        Type: string
      • _nmd_results_properties_catalytic_catalyst_catalyst_type Description: The type of catalyst, whether metal or oxide, model, bulk, supported, ect. Multiple values can apply.
        Type: list
      • _nmd_results_properties_catalytic_catalyst_catalyst_type__suggestion Description: The type of catalyst, whether metal or oxide, model, bulk, supported, ect. Multiple values can apply.
        Type: list
      • _nmd_results_properties_catalytic_catalyst_characterization_methods Description: A list of methods used to characterize the catalyst sample.
        Type: list
      • _nmd_results_properties_catalytic_catalyst_characterization_methods__suggestion Description: A list of methods used to characterize the catalyst sample.
        Type: list
      • _nmd_results_properties_catalytic_catalyst_preparation_method Description: The main preparation method of the catalyst sample.
        Type: string
      • _nmd_results_properties_catalytic_catalyst_preparation_method__suggestion Description: The main preparation method of the catalyst sample.
        Type: string
      • _nmd_results_properties_catalytic_catalyst_support Description: The support material of the catalyst (if any).
        Type: string
      • _nmd_results_properties_catalytic_catalyst_support__suggestion Description: The support material of the catalyst (if any).
        Type: string
      • _nmd_results_properties_catalytic_catalyst_surface_area Description: The surface area per catalyst mass.
        Type: float
      • _nmd_results_properties_catalytic_reaction_name Description: Name of the catalytic test reaction.
        Type: string
      • _nmd_results_properties_catalytic_reaction_name__suggestion Description: Name of the catalytic test reaction.
        Type: string
      • _nmd_results_properties_catalytic_reaction_products_faradaic_efficiency Description: In an electrochemical reaction, the faradaic efficiency is the ratio of the collected product to the theoretical amount of product that could be produced from the charge passed through the cell, in %.
        Type: list
      • _nmd_results_properties_catalytic_reaction_products_mole_fraction_in Description: Amount fraction or mole fraction of the reagent in the initial reaction mixture. Should be a value between 0 and 1.
        Type: list
      • _nmd_results_properties_catalytic_reaction_products_mole_fraction_out Description: Amount or mole fraction of the reagent after passing the reactor or at a specified reaction time. Should be a value between 0 and 1.
        Type: list
      • _nmd_results_properties_catalytic_reaction_products_name Description: Name of the product, preferably the IUPAC name.
        Type: string
      • _nmd_results_properties_catalytic_reaction_products_name__suggestion Description: Name of the product, preferably the IUPAC name.
        Type: string
      • _nmd_results_properties_catalytic_reaction_products_selectivity Description: Selectivity of the product, in %.
        Type: list
      • _nmd_results_properties_catalytic_reaction_products_space_time_yield Description: Space-time-yield of the product, in mass product per mass catalyst per time.
        Type: list
      • _nmd_results_properties_catalytic_reaction_rates_name Description: IUPAC name of the reagent whose rate is captured.
        Type: string
      • _nmd_results_properties_catalytic_reaction_rates_name__suggestion Description: IUPAC name of the reagent whose rate is captured.
        Type: string
      • _nmd_results_properties_catalytic_reaction_rates_reaction_rate Description: The rate of the number of reactant or product molecules converted/produced, per mass of total catalyst, per time.
        Type: list
      • _nmd_results_properties_catalytic_reaction_rates_specific_mass_rate Description: The specific rate of the reactant, per mass of active catalyst component (e.g. metal).
        Type: list
      • _nmd_results_properties_catalytic_reaction_rates_specific_surface_area_rate Description: The specific rate of the reactant, per surface area of active catalyst.
        Type: list
      • _nmd_results_properties_catalytic_reaction_rates_turnover_frequency Description: The turnover frequency, calculated from mol of reactant or product per number of sites over time.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reactants_conversion Description: A dimensionless quantity describing the consumption of a reactant in a chemical reaction, in %.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reactants_mole_fraction_in Description: Amount fraction or mole fraction of the reagent in the initial reaction mixture. Should be a value between 0 and 1.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reactants_mole_fraction_out Description: Amount or mole fraction of the reagent after passing the reactor or at a specified reaction time. Should be a value between 0 and 1.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reactants_name Description: IUPAC name of the reagent.
        Type: string
      • _nmd_results_properties_catalytic_reaction_reactants_name__suggestion Description: IUPAC name of the reagent.
        Type: string
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_current_density Description: The current density in an electrochemical reaction.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_electrical_potential Description: The voltage applied or measured in an electrochemical reaction.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_flow_rate Description: The volumetric gas flow in volume per time.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_gas_hourly_space_velocity Description: The gas hourly space velocity in 1/time (gas flow per catalyst volume).
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_pressure Description: The pressure during the catalytic test reaction.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_temperature Description: The reaction temperature(s) in the catalytic reactor during a chemical reaction.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_time_on_stream Description: The time since starting the catalytic reaction, can be time on stream of the catalyst in a flow reactor or the reaction time of a batch reaction.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_conditions_weight_hourly_space_velocity Description: The weight hourly space velocity in 1/time (gas flow per catalyst mass).
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_activation_energy Description: The (apparent) activation energy of the catalyzed reaction or reaction step.
        Type: float
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_final_states Description: The names of products of the reaction or elementary step.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_final_states__suggestion Description: The names of products of the reaction or elementary step.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_initial_states Description: The names of reactants of the reaction or elementary step.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_initial_states__suggestion Description: The names of reactants of the reaction or elementary step.
        Type: list
      • _nmd_results_properties_catalytic_reaction_reaction_mechanism_reaction_enthalpy Description: The reaction enthalpy of the reaction or reaction step.
        Type: float
      • _nmd_results_properties_catalytic_reaction_type Description: Classification of the catalytic process as thermal, electrochemical, photo- or photoelectrochemical catalysis. Furthermore added classification grouping reactions according to common conditions or reactants such as oxidation, hydrogenation, isomerization, coupling.
        Type: list
      • _nmd_results_properties_catalytic_reaction_type__suggestion Description: Classification of the catalytic process as thermal, electrochemical, photo- or photoelectrochemical catalysis. Furthermore added classification grouping reactions according to common conditions or reactants such as oxidation, hydrogenation, isomerization, coupling.
        Type: list
      • _nmd_results_properties_dynamical_mean_squared_displacement_label Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_dynamical_mean_squared_displacement_label__suggestion Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_dynamical_mean_squared_displacement_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_dynamical_mean_squared_displacement_provenance_molecular_dynamics_ensemble_type Description: The type of thermodynamic ensemble that was simulated. Allowed values are: | Thermodynamic Ensemble | Description | | ---------------------- | ----------------------------------------- | | `"NVE"` | Constant number of particles, volume, and energy | | `"NVT"` | Constant number of particles, volume, and temperature | | `"NPT"` | Constant number of particles, pressure, and temperature | | `"NPH"` | Constant number of particles, pressure, and enthalpy |
        Type: string
      • _nmd_results_properties_dynamical_mean_squared_displacement_provenance_molecular_dynamics_time_step Description: The timestep at which the numerical integration is performed.
        Type: float
      • _nmd_results_properties_dynamical_mean_squared_displacement_type Description: Describes if the observable is calculated at the molecular or atomic level.
        Type: string
      • _nmd_results_properties_dynamical_mean_squared_displacement_type__suggestion Description: Describes if the observable is calculated at the molecular or atomic level.
        Type: string
      • _nmd_results_properties_electronic_band_gap_index Description: The spin channel index.
        Type: integer
      • _nmd_results_properties_electronic_band_gap_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_electronic_band_gap_type Description: Band gap type.
        Type: string
      • _nmd_results_properties_electronic_band_gap_value Description: The actual value of the band gap. Value of zero indicates a vanishing band gap and is distinct from sources lacking any band gap measurement or calculation.
        Type: float
      • _nmd_results_properties_electronic_band_structure_electronic_band_gap_index Description: The spin channel index.
        Type: integer
      • _nmd_results_properties_electronic_band_structure_electronic_band_gap_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_electronic_band_structure_electronic_band_gap_type Description: Band gap type.
        Type: string
      • _nmd_results_properties_electronic_band_structure_electronic_band_gap_value Description: The actual value of the band gap. Value of zero indicates a vanishing band gap and is distinct from sources lacking any band gap measurement or calculation.
        Type: float
      • _nmd_results_properties_electronic_band_structure_electronic_spin_polarized Description: Whether the band structure is spin-polarized, i.e. is contains channels for both spin values.
        Type: boolean
      • _nmd_results_properties_electronic_dos_electronic_band_gap_index Description: The spin channel index.
        Type: integer
      • _nmd_results_properties_electronic_dos_electronic_band_gap_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_electronic_dos_electronic_band_gap_type Description: Band gap type.
        Type: string
      • _nmd_results_properties_electronic_dos_electronic_band_gap_value Description: The actual value of the band gap. Value of zero indicates a vanishing band gap and is distinct from sources lacking any band gap measurement or calculation.
        Type: float
      • _nmd_results_properties_electronic_dos_electronic_new_data_band_gap_index Description: The spin channel index.
        Type: integer
      • _nmd_results_properties_electronic_dos_electronic_new_data_band_gap_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_electronic_dos_electronic_new_data_band_gap_type Description: Band gap type.
        Type: string
      • _nmd_results_properties_electronic_dos_electronic_new_data_band_gap_value Description: The actual value of the band gap. Value of zero indicates a vanishing band gap and is distinct from sources lacking any band gap measurement or calculation.
        Type: float
      • _nmd_results_properties_electronic_dos_electronic_new_has_projected Description: Whether the DOS has information about projections (species-, atom-, and/or orbital- projected).
        Type: boolean
      • _nmd_results_properties_electronic_dos_electronic_new_spin_polarized Description: Whether the DOS is spin-polarized, i.e. is contains channels for both spin values.
        Type: boolean
      • _nmd_results_properties_electronic_dos_electronic_spin_polarized Description: Whether the DOS is spin-polarized, i.e. is contains channels for both spin values.
        Type: boolean
      • _nmd_results_properties_geometry_optimization_convergence_tolerance_energy_difference Description: The input energy difference tolerance criterion.
        Type: float
      • _nmd_results_properties_geometry_optimization_convergence_tolerance_force_maximum Description: The input maximum net force tolerance criterion.
        Type: float
      • _nmd_results_properties_geometry_optimization_final_displacement_maximum Description: The maximum displacement in the last optimization step with respect to previous.
        Type: float
      • _nmd_results_properties_geometry_optimization_final_energy_difference Description: The difference in the energy_total between the last two steps during optimization.
        Type: float
      • _nmd_results_properties_geometry_optimization_final_force_maximum Description: The maximum net force in the last optimization step.
        Type: float
      • _nmd_results_properties_magnetic_magnetic_susceptibility_source Description: Identifier for the source of the data: 'experiment' or 'simulation'.
        Type: string
      • _nmd_results_properties_magnetic_magnetic_susceptibility_source__suggestion Description: Identifier for the source of the data: 'experiment' or 'simulation'.
        Type: string
      • _nmd_results_properties_magnetic_spin_spin_coupling_source Description: Identifier for the source of the data: 'experiment' or 'simulation'.
        Type: string
      • _nmd_results_properties_magnetic_spin_spin_coupling_source__suggestion Description: Identifier for the source of the data: 'experiment' or 'simulation'.
        Type: string
      • _nmd_results_properties_mechanical_bulk_modulus_type Description: Describes the methodology for obtaining the value.
        Type: string
      • _nmd_results_properties_mechanical_bulk_modulus_type__suggestion Description: Describes the methodology for obtaining the value.
        Type: string
      • _nmd_results_properties_mechanical_bulk_modulus_value Description: Bulk modulus value.
        Type: float
      • _nmd_results_properties_mechanical_energy_volume_curve_type Description: no description available
        Type: string
      • _nmd_results_properties_mechanical_energy_volume_curve_type__suggestion Description: no description available
        Type: string
      • _nmd_results_properties_mechanical_shear_modulus_type Description: Describes the methodology for obtaining the value.
        Type: string
      • _nmd_results_properties_mechanical_shear_modulus_type__suggestion Description: Describes the methodology for obtaining the value.
        Type: string
      • _nmd_results_properties_mechanical_shear_modulus_value Description: Shear modulus value.
        Type: float
      • _nmd_results_properties_n_calculations Description: The number of performed single configuration calculations.'
        Type: integer
      • _nmd_results_properties_optoelectronic_solar_cell_absorber Description: Absorber layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_absorber__suggestion Description: Absorber layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_absorber_fabrication Description: Technique describing the fabrication of the absorber layer. Examples are: `Spin-coating`, `Evaporation`, `Doctor blading`, ...
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_absorber_fabrication__suggestion Description: Technique describing the fabrication of the absorber layer. Examples are: `Spin-coating`, `Evaporation`, `Doctor blading`, ...
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_back_contact Description: Back contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_back_contact__suggestion Description: Back contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_device_architecture Description: Device architecture of the solar cell. Examples are: `pn-Heterojunction`, `pin`, `nip`, ...
        Type: string
      • _nmd_results_properties_optoelectronic_solar_cell_device_architecture__suggestion Description: Device architecture of the solar cell. Examples are: `pn-Heterojunction`, `pin`, `nip`, ...
        Type: string
      • _nmd_results_properties_optoelectronic_solar_cell_device_area Description: The total area of the cell during IV and stability measurements under illumination.
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_device_stack Description: Layers of the entire device.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_device_stack__suggestion Description: Layers of the entire device.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_efficiency Description: Power conversion effciency of a solar cell in percentage %.
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_electron_transport_layer Description: Electron selective contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_electron_transport_layer__suggestion Description: Electron selective contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_fill_factor Description: Fill factor of a solar cell in absolute values (from 0 to 1).
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_hole_transport_layer Description: Hole selective contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_hole_transport_layer__suggestion Description: Hole selective contact layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_illumination_intensity Description: The light intensity during the IV measurement.
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_open_circuit_voltage Description: Open circuit voltage of a solar cell.
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_short_circuit_current_density Description: Short circuit current density of a solar cell.
        Type: float
      • _nmd_results_properties_optoelectronic_solar_cell_substrate Description: Substrate layers used in the solar cell.
        Type: list
      • _nmd_results_properties_optoelectronic_solar_cell_substrate__suggestion Description: Substrate layers used in the solar cell.
        Type: list
      • _nmd_results_properties_spectroscopic_spectra_label Description: Identifier for the source of the spectra data, either 'computation' or 'experiment'.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_label__suggestion Description: Identifier for the source of the spectra data, either 'computation' or 'experiment'.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_provenance_eels_detector_type Description: Detector type.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_provenance_eels_detector_type__suggestion Description: Detector type.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_provenance_eels_max_energy Description: Maximum energy of the detector.
        Type: float
      • _nmd_results_properties_spectroscopic_spectra_provenance_eels_min_energy Description: Minimum energy of the detector.
        Type: float
      • _nmd_results_properties_spectroscopic_spectra_provenance_eels_resolution Description: Energy resolution of the detector.
        Type: float
      • _nmd_results_properties_spectroscopic_spectra_provenance_electronic_structure_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_type Description: Identifier for the methodology done to obtain the spectra data: EELS, XAS, XPS, etc.
        Type: string
      • _nmd_results_properties_spectroscopic_spectra_type__suggestion Description: Identifier for the methodology done to obtain the spectra data: EELS, XAS, XPS, etc.
        Type: string
      • _nmd_results_properties_structural_diffraction_pattern_incident_beam_wavelength Description: The wavelength of the incident beam.
        Type: float
      • _nmd_results_properties_structural_radial_distribution_function_label Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_structural_radial_distribution_function_label__suggestion Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_structural_radial_distribution_function_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_structural_radial_distribution_function_provenance_molecular_dynamics_ensemble_type Description: The type of thermodynamic ensemble that was simulated. Allowed values are: | Thermodynamic Ensemble | Description | | ---------------------- | ----------------------------------------- | | `"NVE"` | Constant number of particles, volume, and energy | | `"NVT"` | Constant number of particles, volume, and temperature | | `"NPT"` | Constant number of particles, pressure, and temperature | | `"NPH"` | Constant number of particles, pressure, and enthalpy |
        Type: string
      • _nmd_results_properties_structural_radial_distribution_function_provenance_molecular_dynamics_time_step Description: The timestep at which the numerical integration is performed.
        Type: float
      • _nmd_results_properties_structural_radial_distribution_function_type Description: Describes if the observable is calculated at the molecular or atomic level.
        Type: string
      • _nmd_results_properties_structural_radial_distribution_function_type__suggestion Description: Describes if the observable is calculated at the molecular or atomic level.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_kind Description: Kind of the quantity.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_kind__suggestion Description: Kind of the quantity.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_label Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_label__suggestion Description: Describes the atoms or molecule types involved in determining the property.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_provenance_molecular_dynamics_ensemble_type Description: The type of thermodynamic ensemble that was simulated. Allowed values are: | Thermodynamic Ensemble | Description | | ---------------------- | ----------------------------------------- | | `"NVE"` | Constant number of particles, volume, and energy | | `"NVT"` | Constant number of particles, volume, and temperature | | `"NPT"` | Constant number of particles, pressure, and temperature | | `"NPH"` | Constant number of particles, pressure, and enthalpy |
        Type: string
      • _nmd_results_properties_structural_radius_of_gyration_provenance_molecular_dynamics_time_step Description: The timestep at which the numerical integration is performed.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_cell_volume Description: Volume of the cell.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_a Description: Length of the first basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_alpha Description: Angle between second and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_b Description: Length of the second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_beta Description: Angle between first and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_c Description: Length of the third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_lattice_parameters_gamma Description: Angle between first and second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_conventional_n_sites Description: An integer specifying the length of the cartesian_site_positions property.
        Type: integer
      • _nmd_results_properties_structures_structure_conventional_nperiodic_dimensions Description: An integer specifying the number of periodic dimensions in the structure, equivalent to the number of non-zero entries in dimension_types.
        Type: integer
      • _nmd_results_properties_structures_structure_original_cell_volume Description: Volume of the cell.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_a Description: Length of the first basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_alpha Description: Angle between second and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_b Description: Length of the second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_beta Description: Angle between first and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_c Description: Length of the third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_lattice_parameters_gamma Description: Angle between first and second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_original_n_sites Description: An integer specifying the length of the cartesian_site_positions property.
        Type: integer
      • _nmd_results_properties_structures_structure_original_nperiodic_dimensions Description: An integer specifying the number of periodic dimensions in the structure, equivalent to the number of non-zero entries in dimension_types.
        Type: integer
      • _nmd_results_properties_structures_structure_primitive_cell_volume Description: Volume of the cell.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_a Description: Length of the first basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_alpha Description: Angle between second and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_b Description: Length of the second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_beta Description: Angle between first and third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_c Description: Length of the third basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_lattice_parameters_gamma Description: Angle between first and second basis vector.
        Type: float
      • _nmd_results_properties_structures_structure_primitive_n_sites Description: An integer specifying the length of the cartesian_site_positions property.
        Type: integer
      • _nmd_results_properties_structures_structure_primitive_nperiodic_dimensions Description: An integer specifying the number of periodic dimensions in the structure, equivalent to the number of non-zero entries in dimension_types.
        Type: integer
      • _nmd_results_properties_thermodynamic_trajectory_available_properties Description: Subset of the property names that are present in this trajectory.
        Type: list
      • _nmd_results_properties_thermodynamic_trajectory_provenance_label Description: Class or type of the provenance. Can be used to add further description to the provenance.
        Type: string
      • _nmd_results_properties_thermodynamic_trajectory_provenance_molecular_dynamics_ensemble_type Description: The type of thermodynamic ensemble that was simulated. Allowed values are: | Thermodynamic Ensemble | Description | | ---------------------- | ----------------------------------------- | | `"NVE"` | Constant number of particles, volume, and energy | | `"NVT"` | Constant number of particles, volume, and temperature | | `"NPT"` | Constant number of particles, pressure, and temperature | | `"NPH"` | Constant number of particles, pressure, and enthalpy |
        Type: string
      • _nmd_results_properties_thermodynamic_trajectory_provenance_molecular_dynamics_time_step Description: The timestep at which the numerical integration is performed.
        Type: float
      • _nmd_sections Description: All sections that are present in this entry. This field is deprecated and will be removed.
        Type: list
      • _nmd_text_search_contents Description: Contains text contents that should be considered when doing free text queries for entries.
        Type: list
      • _nmd_upload_create_time Description: The date and time when the upload was created in nomad
        Type: timestamp
      • _nmd_upload_id Description: The persistent and globally unique identifier for the upload of the entry
        Type: string
      • _nmd_upload_name Description: The user provided upload name
        Type: string
      • _nmd_upload_name__suggestion Description: The user provided upload name
        Type: string
      • _nmd_viewer_groups Description: Groups with read access (= coauthor groups + reviewer groups).
        Type: list
      • _nmd_with_embargo Description: Indicated if this entry is under an embargo
        Type: boolean
      • _nmd_writer_groups Description: Groups with write access (= coauthor groups).
        Type: list

    Validation

    ValidationResults of validation Passed 29 / 31
    ❌ https://nomad-lab.eu/prod/v1/optimade/v1/info/structures

    ValidationError: 4 validation errors for EntryInfoResponse
    data.properties._nmd_results_method_simulation_dft_van_der_Waals_method.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_results_method_simu...ft_van_der_Waals_method', input_type=str]
    For further information visit https://errors.pydantic.dev/2.12/v/string_pattern_mismatch
    data.properties._nmd_results_method_simulation_dft_van_der_Waals_method__suggestion.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_results_method_simu...aals_method__suggestion', input_type=str]
    For further information visit https://errors.pydantic.dev/2.12/v/string_pattern_mismatch
    data.output_fields_by_format.json.223
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_results_method_simu...ft_van_der_Waals_method', input_type=str]
    For further information visit https://errors.pydantic.dev/2.12/v/string_pattern_mismatch
    data.output_fields_by_format.json.224
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_results_method_simu...aals_method__suggestion', input_type=str]
    For further information visit https://errors.pydantic.dev/2.12/v/string_pattern_mismatch


    ❌ https://nomad-lab.eu/prod/v1/optimade/v1

    ResponseError: Unable to generate filters for endpoint structures: 'info/structures' response was malformed.