"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.",
"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.",
"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.",
"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.",
"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.",
