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Commit 029e0af6 authored by Ruben Jesus Garcia Hernandez's avatar Ruben Jesus Garcia Hernandez
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New nomad-query-vr tutorial based on nomad-query, with added virtual reality... 

New nomad-query-vr tutorial based on nomad-query, with added virtual reality links for use with NOMAD VR.
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{
"type": "nomad_meta_info_1_0",
"description": "Common meta info, not specific to any code",
"dependencies": [ {
"relativePath": "public.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Charge of each atom in the molecule.",
"dtypeStr": "f",
"name": "atom_in_molecule_charge",
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
],
"units": "C"
}, {
"description": "Name (label) of each atom in the molecule.",
"dtypeStr": "C",
"name": "atom_in_molecule_name",
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
]
}, {
"description": "Reference to the atom type of each atom in the molecule.",
"dtypeStr": "r",
"name": "atom_in_molecule_to_atom_type_ref",
"referencedSections": [
"section_atom_type"
],
"shape": [
"number_of_atoms_in_molecule"
],
"superNames": [
"settings_atom_in_molecule"
]
}, {
"description": "Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
"dtypeStr": "i",
"name": "atom_to_molecule",
"shape": [
"number_of_topology_atoms",
2
],
"superNames": [
"section_topology"
]
}, {
"description": "Charge of the atom type.",
"dtypeStr": "f",
"name": "atom_type_charge",
"shape": [],
"superNames": [
"section_atom_type"
],
"units": "C"
}, {
"description": "Mass of the atom type.",
"dtypeStr": "f",
"name": "atom_type_mass",
"shape": [],
"superNames": [
"section_atom_type"
],
"units": "kg"
}, {
"description": "Name (label) of the atom type.",
"dtypeStr": "C",
"name": "atom_type_name",
"shape": [],
"superNames": [
"section_atom_type"
]
}, {
"description": "First name of a author of NOMAD repository data (includes middle names)",
"dtypeStr": "C",
"name": "author_first_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Last name of a author to NOMAD repository data",
"dtypeStr": "C",
"name": "author_last_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Name (fista and last name) of an author of NOMAD repository data",
"dtypeStr": "C",
"name": "author_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Identifier of the author used in the repository",
"dtypeStr": "i",
"name": "author_repository_id",
"superNames": [
"section_author_info"
]
}, {
"description": "The type of citation (internal or external)",
"dtypeStr": "C",
"name": "citation_type",
"superNames": [
"section_citation"
]
}, {
"description": "String defining the citation",
"dtypeStr": "C",
"name": "citation_value",
"superNames": [
"section_citation"
]
}, {
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
"dtypeStr": "i",
"name": "constraint_atoms",
"shape": [
"number_of_constraints",
"number_of_atoms_per_constraint"
],
"superNames": [
"section_constraint"
]
}, {
"description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
"dtypeStr": "C",
"name": "constraint_kind",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
"description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "constraint_parameters",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
"description": "Checksum idendifying the dataset in the repository",
"dtypeStr": "C",
"name": "dataset_checksum",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Name of NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_name",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Unique identifier of the parent NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_parent_pid",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Unique identifier of a NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_pid",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
"dtypeStr": "C",
"name": "dft_plus_u_functional",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"dtypeStr": "i",
"name": "dft_plus_u_orbital_atom",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_J",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"dtypeStr": "C",
"name": "dft_plus_u_orbital_label",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U_effective",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
"dtypeStr": "C",
"name": "dft_plus_u_projection_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr": "f",
"name": "energy_C_mGGA",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_C"
],
"units": "J"
}, {
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_fermi_iteration",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
"dtypeStr": "f",
"name": "energy_reference_fermi",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied_iteration",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied_iteration",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
"dtypeStr": "f",
"name": "energy_X_mGGA_scaled",
"repeats": false,
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr": "f",
"name": "energy_X_mGGA",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_X"
],
"units": "J"
}, {
"description": "Excitation energies.",
"dtypeStr": "f",
"name": "excitation_energies",
"shape": [
"number_of_excited_states"
],
"superNames": [
"energy_value",
"section_excited_states"
]
}, {
"description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
"dtypeStr": "i",
"name": "interaction_atoms",
"shape": [
"number_of_interactions",
"number_of_atoms_per_interaction"
],
"superNames": [
"section_interaction"
]
}, {
"description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
"dtypeStr": "C",
"name": "interaction_kind",
"shape": [],
"superNames": [
"section_interaction"
]
}, {
"description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "interaction_parameters",
"shape": [],
"superNames": [
"section_interaction"
]
}, {
"description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
"dtypeStr": "r",
"name": "mapping_section_method_basis_set_atom_centered",
"referencedSections": [
"section_method_atom_kind",
"section_basis_set_atom_centered"
],
"shape": [
"number_of_basis_sets_atom_centered",
2
],
"superNames": [
"section_method_basis_set"
]
}, {
"description": "Reference to a cell-associated basis set.",
"dtypeStr": "r",
"name": "mapping_section_method_basis_set_cell_associated",
"referencedSections": [
"section_basis_set_cell_dependent"
],
"shape": [],
"superNames": [
"section_method_basis_set"
]
}, {
"description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
"dtypeStr": "C",
"name": "method_basis_set_kind",
"shape": [],
"superNames": [
"section_method_basis_set"
]
}, {
"description": "Reference to the topology and force fields to be used.",
"dtypeStr": "r",
"name": "method_to_topology_ref",
"referencedSections": [
"section_topology"
],
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
"dtypeStr": "i",
"name": "molecule_constraint_atoms",
"shape": [
"number_of_molecule_constraints",
"number_of_atoms_per_molecule_constraint"
],
"superNames": [
"section_molecule_constraint"
]
}, {
"description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
"dtypeStr": "C",
"name": "molecule_constraint_kind",
"shape": [],
"superNames": [
"section_molecule_constraint"
]
}, {
"description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
"dtypeStr": "D",
"name": "molecule_constraint_parameters",
"shape": [],
"superNames": [
"section_molecule_constraint"
]
}, {
"description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
"dtypeStr": "i",
"name": "molecule_interaction_atoms",
"shape": [
"number_of_molecule_interactions",
"number_of_atoms_per_molecule_interaction"
],
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
"dtypeStr": "C",
"name": "molecule_interaction_kind",
"shape": [],
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
"dtypeStr": "D",
"name": "molecule_interaction_parameters",
"shape": [],
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "Mapping from molecules to molecule types.",
"dtypeStr": "r",
"name": "molecule_to_molecule_type_map",
"referencedSections": [
"section_molecule_type"
],
"shape": [
"number_of_topology_molecules"
],
"superNames": [
"section_topology"
]
}, {
"description": "Name of the molecule.",
"dtypeStr": "C",
"name": "molecule_type_name",
"shape": [],
"superNames": [
"section_molecule_type"
]
}, {
"description": "Number of atoms in this molecule.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms_in_molecule",
"shape": [],
"superNames": [
"section_molecule_type"
]
}, {
"description": "Number of atoms involved in this constraint.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms_per_constraint",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
"description": "Number of atoms involved in this interaction.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms_per_interaction",
"shape": [],
"superNames": [
"section_interaction"
]
}, {
"description": "Number of atoms, in this molecule, involved in this constraint.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms_per_molecule_constraint",
"shape": [],
"superNames": [
"section_molecule_constraint"
]
}, {
"description": "Number of atoms, in this molecule, involved in this interaction.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms_per_molecule_interaction",
"shape": [],
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_basis_sets_atom_centered",
"shape": [],
"superNames": [
"section_method_basis_set"
]
}, {
"description": "Number of constraints of this type.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_constraints",
"shape": [],
"superNames": [
"section_constraint"
]
}, {
"description": "Number of electrons in system",
"dtypeStr": "f",
"name": "number_of_electrons",
"repeats": false,
"shape": [
"number_of_spin_channels"
],
"superNames": [
"configuration_core"
]
}, {
"description": "Number of excited states.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_excited_states",
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "Number of interactions of this type.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_interactions",
"shape": [],
"superNames": [
"section_interaction"
]
}, {
"description": "Number of constraints of this type.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_molecule_constraints",
"shape": [],
"superNames": [
"section_molecule_constraint"
]
}, {
"description": "Number of bonded interactions of this type.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_molecule_interactions",
"shape": [],
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "number of soap coefficients",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_soap_coefficients",
"shape": [],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "Number of atoms in the system described by this topology.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_topology_atoms",
"shape": [],
"superNames": [
"section_topology"
]
}, {
"description": "Number of molecules in the system, as described by this topology.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_topology_molecules",
"shape": [],
"superNames": [
"section_topology"
]
}, {
"description": "Excited states oscillator strengths.",
"dtypeStr": "f",
"name": "oscillator_strengths",
"shape": [
"number_of_excited_states"
],
"superNames": [
"section_excited_states"
]
}, {
"description": "Base path of the raw data in the upload, these directories are *not* created in the archive",
"dtypeStr": "C",
"name": "raw_data_base_path",
"superNames": [
"section_raw_data"
]
}, {
"description": "paths stored in the archive, all subfiles are stored along with these",
"dtypeStr": "C",
"name": "raw_data_content_roots",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "When the raw data archive was created",
"dtypeStr": "C",
"name": "raw_data_creation_date",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "Unique identifier of the raw data archive",
"dtypeStr": "C",
"name": "raw_data_gid",
"superNames": [
"section_raw_data"
]
}, {
"description": "kind of access this data has currently",
"dtypeStr": "C",
"name": "repository_access_now",
"superNames": [
"section_repository_info"
]
}, {
"description": "Gid of a raw data archives that contains this calculation",
"dtypeStr": "C",
"name": "repository_archive_gid",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "Atomic elements used in this calculation",
"dtypeStr": "C",
"name": "repository_atomic_elements",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of basis set used in this calculation",
"dtypeStr": "C",
"name": "repository_basis_set_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "calc_id, an internal identifier in the database of a file/calculation in NOMAD repository",
"dtypeStr": "i64",
"name": "repository_calc_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "checksum of the calculation",
"dtypeStr": "C",
"name": "repository_checksum",
"superNames": [
"section_repository_info"
]
}, {
"description": "Chemical formula (composition) calculation",
"dtypeStr": "C",
"name": "repository_chemical_formula",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the crystal system of this calculation",
"dtypeStr": "C",
"name": "repository_crystal_system",
"superNames": [
"section_repository_info"
]
}, {
"description": "Checksum of the fields used in the NOMAD repository search result table: repository_chemical_formula, repository_spacegroup_nr, repository_basis_set_type, repository_xc_treatment, repository_code_version, repository_access_now, citation_repo_id, repository_comment, author_repository_id. Checksum is Base64 (url safe) encoding of the first 168 bit of SHA-512 prefixed with 'g'",
"dtypeStr": "C",
"name": "repository_grouping_checksum",
"superNames": [
"section_repository_info"
]
}, {
"description": "Db identifier for a file/calculation in NOMAD repository",
"dtypeStr": "i64",
"name": "repository_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "A nomad uri to normalized calculation corresponding to this calculation",
"dtypeStr": "C",
"name": "repository_nomad_uri",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "Date this calculation did become, or will become open access",
"dtypeStr": "C",
"name": "repository_open_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the parser used to parse the information for the repository",
"dtypeStr": "C",
"name": "repository_parser_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "Permanent identifier of a file/calculation in NOMAD repository",
"dtypeStr": "C",
"name": "repository_pid",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the program used to generate this calculation",
"dtypeStr": "C",
"name": "repository_program_name",
"superNames": [
"section_repository_info"
]
}, {
"description": "space group of the geometry of this calculation",
"dtypeStr": "i",
"name": "repository_spacegroup_nr",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of system of this calculation",
"dtypeStr": "C",
"name": "repository_system_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)",
"dtypeStr": "C",
"name": "repository_uri",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the xc treatment used in this calculation",
"dtypeStr": "C",
"name": "repository_xc_treatment",
"superNames": [
"section_repository_info"
]
}, {
"description": "The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
"kindStr": "type_section",
"name": "response_context",
"superNames": []
}, {
"description": "How many times this message was repeated",
"dtypeStr": "i",
"name": "response_message_count",
"superNames": [
"section_response_message"
]
}, {
"description": "level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
"dtypeStr": "i",
"name": "response_message_level",
"superNames": [
"section_response_message"
]
}, {
"description": "Message outputted by the program formatting the data in the current format",
"dtypeStr": "C",
"name": "response_message",
"superNames": [
"section_response_message"
]
}, {
"description": "Section describing a type of atom in the system.",
"kindStr": "type_section",
"name": "section_atom_type",
"superNames": [
"section_topology"
]
}, {
"description": "Information about the authors of data uploaded to NOMAD repository",
"kindStr": "type_section",
"name": "section_author_info",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a citation",
"kindStr": "type_section",
"name": "section_citation",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a constraint between arbitrary atoms.",
"kindStr": "type_section",
"name": "section_constraint",
"superNames": [
"section_topology",
"settings_constraint"
]
}, {
"description": "Section for DFT+U-settings of a single orbital",
"kindStr": "type_section",
"name": "section_dft_plus_u_orbital",
"superNames": [
"section_method"
]
}, {
"description": "Excited states properties.",
"kindStr": "type_section",
"name": "section_excited_states",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Section containing the description of a bonded interaction between arbitrary atoms.",
"kindStr": "type_section",
"name": "section_interaction",
"superNames": [
"section_topology",
"settings_interaction"
]
}, {
"description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
"kindStr": "type_section",
"name": "section_method_basis_set",
"superNames": [
"section_method"
]
}, {
"description": "Section describing a constraint between atoms within a molecule.",
"kindStr": "type_section",
"name": "section_molecule_constraint",
"superNames": [
"section_molecule_type",
"settings_constraint"
]
}, {
"description": "Section describing a bonded interaction between atoms within a molecule.",
"kindStr": "type_section",
"name": "section_molecule_interaction",
"superNames": [
"section_molecule_type",
"settings_interaction"
]
}, {
"description": "Section describing a type of molecule in the system.",
"kindStr": "type_section",
"name": "section_molecule_type",
"superNames": [
"section_topology"
]
}, {
"description": "Information on a raw data archive that contain open access data of this upload",
"kindStr": "type_section",
"name": "section_raw_data",
"superNames": [
"section_repository_info"
]
}, {
"description": "NOMAD repository dataset tagging info",
"kindStr": "kind_section",
"name": "section_repository_dataset",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section containing information about the original upload to NOMAD repository",
"kindStr": "type_section",
"name": "section_repository_info",
"superNames": []
}, {
"description": "Messages outputted by the program formatting the data in the current response",
"kindStr": "type_section",
"name": "section_response_message",
"superNames": [
"response_context"
]
}, {
"description": "Information about the person with whom this calculation is shared with",
"kindStr": "type_section",
"name": "section_shared_with",
"superNames": [
"section_repository_info"
]
}, {
"description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
"kindStr": "type_section",
"name": "section_soap_coefficients",
"superNames": [
"section_soap"
]
}, {
"description": "Stores a soap descriptor for this configuration.",
"kindStr": "type_section",
"name": "section_soap",
"superNames": [
"section_system"
]
}, {
"description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
"kindStr": "type_section",
"name": "section_topology",
"superNames": [
"section_run"
]
}, {
"description": "Information about the person who uploaded the data to NOMAD repository",
"kindStr": "type_section",
"name": "section_uploader",
"superNames": [
"section_repository_info"
]
}, {
"description": "Parameters of an atom within a molecule.",
"kindStr": "type_abstract_document_content",
"name": "settings_atom_in_molecule",
"superNames": [
"section_molecule_type"
]
}, {
"description": "Some parameters that describe a constraint",
"kindStr": "type_abstract_document_content",
"name": "settings_constraint",
"superNames": []
}, {
"description": "Some parameters that describe a bonded interaction.",
"kindStr": "type_abstract_document_content",
"name": "settings_interaction",
"superNames": []
}, {
"description": "First name of someone this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_first_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "shared_with_last_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "username of a person this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_username",
"superNames": [
"section_shared_with"
]
}, {
"description": "A meta info whose corresponding data has been shortened",
"dtypeStr": "C",
"name": "shortened_meta_info",
"repeats": true,
"superNames": [
"response_context"
]
}, {
"description": "angular basis L",
"dtypeStr": "i",
"name": "soap_angular_basis_L",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "angular basis type",
"dtypeStr": "C",
"name": "soap_angular_basis_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
],
"values": {
"spherical-harmonic": "Uses spherical harmonics for the angular basis"
}
}, {
"description": "Pair of atoms described in the current section",
"dtypeStr": "C",
"name": "soap_coefficients_atom_pair",
"shape": [],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
"dtypeStr": "f",
"name": "soap_coefficients",
"shape": [
"number_of_soap_coefficients"
],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "kernel adaptor",
"dtypeStr": "C",
"name": "soap_kernel_adaptor",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
],
"values": {
"specific-unique-dmap": "..."
}
}, {
"derived": true,
"description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
"dtypeStr": "C",
"name": "soap_parameters_gid",
"shape": [],
"superNames": [
"section_soap"
]
}, {
"description": "A soap parameter",
"kindStr": "type_abstract_document_content",
"name": "soap_parameter",
"superNames": [
"section_soap"
]
}, {
"description": "radial basis integration steps",
"dtypeStr": "i",
"name": "soap_radial_basis_integration_steps",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis mode",
"dtypeStr": "C",
"name": "soap_radial_basis_mode",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis N",
"dtypeStr": "i",
"name": "soap_radial_basis_n",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis sigma",
"dtypeStr": "f",
"name": "soap_radial_basis_sigma",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis type",
"dtypeStr": "C",
"name": "soap_radial_basis_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff center weight",
"dtypeStr": "f",
"name": "soap_radial_cutoff_center_weight",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff width",
"dtypeStr": "i",
"name": "soap_radial_cutoff_rc_width",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff",
"dtypeStr": "f",
"name": "soap_radial_cutoff_rc",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff type",
"dtypeStr": "C",
"name": "soap_radial_cutoff_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "2l1 norm spectrum",
"dtypeStr": "b",
"name": "soap_spectrum_2l1_norm",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "global spectrum",
"dtypeStr": "b",
"name": "soap_spectrum_global",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "gradients in specturm",
"dtypeStr": "b",
"name": "soap_spectrum_gradients",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "Type list",
"dtypeStr": "C",
"name": "soap_type_list",
"repeats": true,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
"dtypeStr": "C",
"name": "topology_force_field_name",
"shape": [],
"superNames": [
"section_topology"
]
}, {
"description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
"dtypeStr": "r",
"name": "topology_ref",
"referencedSections": [
"section_topology"
],
"repeats": false,
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Transition dipole moments.",
"dtypeStr": "f",
"name": "transition_dipole_moments",
"shape": [
"number_of_excited_states",
3
],
"superNames": [
"section_excited_states"
]
}, {
"description": "Comment on data uploaded to NOMAD repository",
"dtypeStr": "C",
"name": "upload_comment",
"superNames": [
"section_repository_info"
]
}, {
"description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)",
"dtypeStr": "f",
"name": "upload_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "Unique ID of the upload 'block' (upload could have been split into many archives)",
"dtypeStr": "i",
"name": "upload_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "identifier for an upload",
"dtypeStr": "C",
"name": "upload_repository_pid",
"superNames": [
"section_repository_info"
]
}, {
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "C",
"name": "uploader_first_name",
"superNames": [
"section_uploader"
]
}, {
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "uploader_last_name",
"superNames": [
"section_uploader"
]
}, {
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "i",
"name": "uploader_repo_id",
"superNames": [
"section_uploader"
]
}, {
"description": "Linearization prefactor",
"dtypeStr": "f",
"name": "gw_qp_linearization_prefactor",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Diagonal matrix elements of the exchange self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_x",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
},{
"description": "Diagonal matrix elements of the exchange-correlation potential ",
"dtypeStr": "f",
"name": "gw_xc_potential",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Diagonal matrix elements of the correlation self-energy",
"dtypeStr": "f",
"name": "gw_self_energy_c",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
"dtypeStr": "C",
"name": "gw_self_energy_singularity_treatment",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
"dtypeStr": "C",
"name": "gw_qp_equation_treatment",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Models for the correlation self-energy analytical continuation: 'pade' - Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' - Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
"dtypeStr": "C",
"name": "gw_self_energy_c_analytical_continuation",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum frequency for the calculation of the self energy.",
"dtypeStr": "f",
"name": "gw_max_frequency",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of frequency points used in the calculation of the self energy.",
"dtypeStr": "i",
"name": "gw_number_of_frequencies",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
"dtypeStr": "C",
"name": "gw_frequency_grid_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
"dtypeStr": "C",
"name": "gw_screened_Coulomb",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
"dtypeStr": "C",
"name": "gw_core_treatment",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
"dtypeStr": "C",
"name": "gw_bare_coulomb_cutofftype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
"dtypeStr": "C",
"name": "gw_screened_coulomb_volume_average",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
"dtypeStr": "C",
"name": "gw_starting_point",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of poles used in the analytical continuation.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_self_energy_c_number_of_poles",
"shape": [],
"superNames": [
"section_method"
]
},{
"description": "Maximum G for the pw basis for the Coulomb potential.",
"dtypeStr": "f",
"name": "gw_bare_coulomb_gmax",
"shape": [],
"superNames": [
"section_method"
],
"units": "m^-1"
}, {
"description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
"dtypeStr": "f",
"name": "gw_mixed_basis_gmax",
"shape": [],
"superNames": [
"section_method"
],
"units": "m^-1"
}, {
"description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
"dtypeStr": "f",
"name": "gw_mixed_basis_tolerance",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Maximum l value used for the radial functions within the muffin-tin.",
"dtypeStr": "i",
"name": "gw_mixed_basis_lmax",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
"dtypeStr": "C",
"name": "gw_basis_set",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of empty states to be used to calculate the correlation self energy.",
"dtypeStr": "i",
"name": "gw_self_energy_c_number_of_empty_states",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Number of empty states used to compute the polarizability P",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "gw_polarizability_number_of_empty_states",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "GW methodology: exciting test variable",
"dtypeStr": "C",
"name": "gw_type_test",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "k/q-point grid size used in the GW calculation.",
"dtypeStr": "i",
"name": "gw_ngridq",
"shape": [
3
],
"superNames": [
"section_method"
]
}, {
"description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006) scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
"dtypeStr": "C",
"name": "gw_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "username of the uploader",
"dtypeStr": "C",
"name": "uploader_username",
"superNames": [
"section_uploader"
]
}]
}
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