public.nomadmetainfo.json

{
  "metadict_name":"public",
  "metadict_description":"Public meta info, not specific to any code",
  "metadict_version":"0.1",
  "metadict_require":[],
  "meta_info_entry":[{
    "meta_name":"accessory_info",
    "meta_type":"type-abstract",
    "meta_description":[
      "Information that *in theory* should not affect the results of the calculations ",
      "(e.g., timing)."]
  },{
    "meta_name":"archive_context",
    "meta_type":"type-section",
    "meta_description":"Contains information relating to an archive.",
    "meta_context_identifier":[],
    "contains":[
      "calculation_context",
      "section_stats"]
  },{
    "meta_name":"archive_gid",
    "meta_type":"type-value",
    "meta_description":"unique identifier of an archive.",
    "meta_parent_section":"archive_context",
    "meta_data_type":"string"
  },{
    "meta_name":"atom_atom_number",
    "meta_type":"type-value",
    "meta_description":"Atomic number Z of the atom.",
    "meta_parent_section":"section_system",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_sites"
    }]
  },{
    "meta_name":"atom_concentrations",
    "meta_type":"type-value",
    "meta_description":[
      "concentration of the atom species in a variable composition, by default it ",
      "should be considered an array of ones. Summing these should give the ",
      "number_of_sites"],
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"atom_forces",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_total, ",
      "**including** constraints, if present. The derivatives with respect to ",
      "displacements of nuclei are evaluated in Cartesian coordinates. In addition, ",
      "these forces are obtained by filtering out the unitary transformations ",
      "(center-of-mass translations and rigid rotations for non-periodic systems, see ",
      "atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ",
      "such as fixed atoms, distances, angles, dihedrals, etc. are included (see ",
      "atom_forces_raw for the unfiltered counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_free",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_free, ",
      "**including** constraints, if present. The derivatives with respect to ",
      "displacements of the nuclei are evaluated in Cartesian coordinates. The ",
      "(electronic) energy_free contains the information on the change in (fractional) ",
      "occupation of the electronic eigenstates, which are accounted for in the ",
      "derivatives, yielding a truly energy-conserved quantity. In addition, these ",
      "forces are obtained by filtering out the unitary transformations ",
      "(center-of-mass translations and rigid rotations for non-periodic systems, see ",
      "atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ",
      "such as fixed atoms, distances, angles, dihedrals, etc. are included (see ",
      "atom_forces_free_raw for the unfiltered counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_free_raw",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_free, ",
      "**without** constraints. The derivatives with respect to displacements of ",
      "nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free ",
      "contains the change in (fractional) occupation of the electronic eigenstates, ",
      "which are accounted for in the derivatives, yielding a truly energy-conserved ",
      "quantity. These forces may contain unitary transformations (center-of-mass ",
      "translations and rigid rotations for non-periodic systems) that are normally ",
      "filtered separately (see atom_forces_free for the filtered counterpart). Forces ",
      "due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are ",
      "also considered separately (see atom_forces_free for the filtered ",
      "counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_raw",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_total, ",
      "**without** constraints. The derivatives with respect to displacements of the ",
      "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ",
      "transformations (center-of-mass translations and rigid rotations for ",
      "non-periodic systems) that are normally filtered separately (see atom_forces ",
      "for the filtered counterpart). Forces due to constraints such as fixed atoms, ",
      "distances, angles, dihedrals, etc. are also considered separately (see ",
      "atom_forces for the filtered counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_t0",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ",
      "**including** constraints, if present. The derivatives with respect to ",
      "displacements of the nuclei are evaluated in Cartesian coordinates. In ",
      "addition, these forces are obtained by filtering out the unitary ",
      "transformations (center-of-mass translations and rigid rotations for ",
      "non-periodic systems, see atom_forces_free_T0_raw for the unfiltered ",
      "counterpart). Forces due to constraints such as fixed atoms, distances, angles, ",
      "dihedrals, etc. are also included (see atom_forces_free_T0_raw for the ",
      "unfiltered counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_t0_raw",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ",
      "**without** constraints. The derivatives with respect to displacements of the ",
      "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ",
      "transformations (center-of-mass translations and rigid rotations for ",
      "non-periodic systems) that are normally filtered separately (see atom_forces_t0 ",
      "for the filtered counterpart). Forces due to constraints such as fixed atoms, ",
      "distances, angles, dihedrals, etc. are also considered separately (see ",
      "atom_forces_t0 for the filtered counterpart)."],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "atom_forces_type"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"atom_forces_type",
    "meta_type":"type-abstract",
    "meta_description":[
      "The types of forces acting on the atoms (i.e., minus derivatives of the ",
      "specific type of energy with respect to the atom ",
      "position)."]
  },{
    "meta_name":"atom_labels",
    "meta_type":"type-value",
    "meta_description":[
      "Labels of the atoms. These strings identify the atom kind and conventionally ",
      "start with the symbol of the atomic species, possibly followed by the atomic ",
      "number. The same atomic species can be labeled with more than one atom_labels ",
      "in order to distinguish, e.g., atoms of the same species assigned to different ",
      "atom-centered basis sets or pseudo-potentials, or simply atoms in different ",
      "locations in the structure (e.g., bulk and surface). These labels can also be ",
      "used for *particles* that do not correspond to physical atoms (e.g., ghost ",
      "atoms in some codes using atom-centered basis sets). This metadata defines a ",
      "configuration and is therefore required."],
    "meta_parent_section":"section_system",
    "meta_abstract_types":[
      "configuration_core"],
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"atom_positions",
    "meta_type":"type-value",
    "meta_description":[
      "Positions of all the atoms, in Cartesian coordinates. This metadata defines a ",
      "configuration and is therefore required. For alloys where concentrations of ",
      "species are given for each site in the unit cell, it stores the position of the ",
      "sites."],
    "meta_parent_section":"section_system",
    "meta_abstract_types":[
      "configuration_core"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_units":"m"
  },{
    "meta_name":"atom_positions_primitive",
    "meta_type":"type-value",
    "meta_description":[
      "Atom positions in the primitive cell in reduced ",
      "units."],
    "meta_parent_section":"section_primitive_system",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms_primitive"
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"atom_positions_std",
    "meta_type":"type-value",
    "meta_description":"Standardized atom positions in reduced units.",
    "meta_parent_section":"section_std_system",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms_std"
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"atom_projected_dos_energies",
    "meta_type":"type-value",
    "meta_description":[
      "Array containing the set of discrete energy values for the atom-projected ",
      "density (electronic-energy) of states (DOS)."],
    "meta_parent_section":"section_atom_projected_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atom_projected_dos_values"
    }],
    "meta_units":"J"
  },{
    "meta_name":"atom_projected_dos_lm",
    "meta_type":"type-value",
    "meta_description":[
      "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. ",
      "For the quantum number $l$ the conventional meaning of azimuthal quantum number ",
      "is always adopted. For the integer number $m$, besides the conventional use as ",
      "magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of ",
      "different conventions is accepted (see the [m_kind wiki ",
      "page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
      ". The adopted convention is specified by ",
      "atom_projected_dos_m_kind."],
    "meta_parent_section":"section_atom_projected_dos",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_lm_atom_projected_dos"
    },{
      "meta_dimension_fixed":2
    }]
  },{
    "meta_name":"atom_projected_dos_m_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String describing what the integer numbers of $m$ in atom_projected_dos_lm ",
      "mean. The allowed values are listed in the [m_kind wiki ",
      "page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
      "."],
    "meta_parent_section":"section_atom_projected_dos",
    "meta_data_type":"string"
  },{
    "meta_name":"atom_projected_dos_values_lm",
    "meta_type":"type-value",
    "meta_description":[
      "Values correspond to the number of states for a given energy (the set of ",
      "discrete energy values is given in atom_projected_dos_energies) divided into ",
      "contributions from each $l,m$ channel for the atom-projected density ",
      "(electronic-energy) of states. Here, there are as many atom-projected DOS as ",
      "the number_of_atoms, the list of labels of the atoms and their meanings are in ",
      "atom_labels."],
    "meta_parent_section":"section_atom_projected_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_lm_atom_projected_dos"
    },{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_symbolic":"number_of_atom_projected_dos_values"
    }]
  },{
    "meta_name":"atom_projected_dos_values_total",
    "meta_type":"type-value",
    "meta_description":[
      "Values correspond to the number of states for a given energy (the set of ",
      "discrete energy values is given in atom_projected_dos_energies) divided into ",
      "contributions summed up over all $l$ channels for the atom-projected density ",
      "(electronic-energy) of states (DOS). Here, there are as many atom-projected DOS ",
      "as the number_of_atoms, the list of labels of the atoms and their meanings are ",
      "in atom_labels."],
    "meta_parent_section":"section_atom_projected_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_symbolic":"number_of_atom_projected_dos_values"
    }]
  },{
    "meta_name":"atom_species",
    "meta_type":"type-value",
    "meta_description":[
      "Species of the atom (normally the atomic number Z, 0 or negative for ",
      "unidentifed species or particles that are not ",
      "atoms."],
    "meta_parent_section":"section_system",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"int",
    "meta_repeats":true
  },{
    "meta_name":"atom_velocities",
    "meta_type":"type-value",
    "meta_description":[
      "Velocities of the nuclei, defined as the change in Cartesian coordinates of the ",
      "nuclei with respect to time."],
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"m/s"
  },{
    "meta_name":"atomic_multipole_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String describing the method used to obtain the electrostatic multipoles ",
      "(including the electric charge, dipole, etc.) for each atom. Such multipoles ",
      "require a charge-density partitioning scheme, specified by the value of this ",
      "metadata. Allowed values are listed in the [atomic_multipole_kind wiki ",
      "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomi",
      "c-multipole-kind)."],
    "meta_parent_section":"section_atomic_multipoles",
    "meta_data_type":"string"
  },{
    "meta_name":"atomic_multipole_lm",
    "meta_type":"type-value",
    "meta_description":[
      "Tuples of $l$ and $m$ values for which the atomic multipoles (including the ",
      "electric charge, dipole, etc.) are given. The method used to obtain the ",
      "multipoles is specified by atomic_multipole_kind. The meaning of the integer ",
      "number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for ",
      "$l=2$, etc. The meaning of the integer numbers $m$ is specified by ",
      "atomic_multipole_m_kind."],
    "meta_parent_section":"section_atomic_multipoles",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_lm_atomic_multipoles"
    },{
      "meta_dimension_fixed":2
    }]
  },{
    "meta_name":"atomic_multipole_m_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String describing the definition for each integer number $m$ in ",
      "atomic_multipole_lm. Allowed values are listed in the [m_kind wiki ",
      "page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
      "."],
    "meta_parent_section":"section_atomic_multipoles",
    "meta_data_type":"string"
  },{
    "meta_name":"atomic_multipole_values",
    "meta_type":"type-value",
    "meta_description":[
      "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole ",
      "for $l$ = 1, etc.) for each atom, calculated as described in ",
      "atomic_multipole_kind."],
    "meta_parent_section":"section_atomic_multipoles",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_lm_atomic_multipoles"
    },{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"atomic_numbers_primitive",
    "meta_type":"type-value",
    "meta_description":"Atomic numbers in the primitive cell.",
    "meta_parent_section":"section_primitive_system",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms_primitive"
    }]
  },{
    "meta_name":"atomic_numbers_std",
    "meta_type":"type-value",
    "meta_description":[
      "Atomic numbers of the atoms in the standardized ",
      "cell."],
    "meta_parent_section":"section_std_system",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms_std"
    }]
  },{
    "meta_name":"band_energies",
    "meta_type":"type-value",
    "meta_description":[
      "$k$-dependent or $q$-dependent  energies of the electronic or vibrational band ",
      "segment (electronic/vibrational band structure). This is a third-order tensor, ",
      "with one dimension used for the spin channels (1 in case of a vibrational band ",
      "structure), one for the $k$ or $q$ points for each segment, and one for the ",
      "eigenvalue sequence."],
    "meta_parent_section":"section_k_band_segment",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_k_points_per_segment"
    },{
      "meta_dimension_symbolic":"number_of_band_segment_eigenvalues"
    }],
    "meta_units":"J"
  },{
    "meta_name":"band_energies_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "$k$-dependent energies of the electronic band segment (electronic band ",
      "structure) with respect to the top of the valence band. This is a third-order ",
      "tensor, with one dimension used for the spin channels, one for the $k$ points ",
      "for each segment, and one for the eigenvalue ",
      "sequence."],
    "meta_parent_section":"section_k_band_segment_normalized",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
    },{
      "meta_dimension_symbolic":"number_of_normalized_band_segment_eigenvalues"
    }],
    "meta_units":"J"
  },{
    "meta_name":"band_k_points",
    "meta_type":"type-value",
    "meta_description":[
      "Fractional coordinates of the $k$ or $q$ points (in the basis of the ",
      "reciprocal-lattice vectors) for which the electronic energy are ",
      "given."],
    "meta_parent_section":"section_k_band_segment",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_k_points_per_segment"
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"band_k_points_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "Fractional coordinates of the $k$ points (in the basis of the ",
      "reciprocal-lattice vectors) for which the normalized electronic energies are ",
      "given."],
    "meta_parent_section":"section_k_band_segment_normalized",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"band_occupations",
    "meta_type":"type-value",
    "meta_description":[
      "Occupation of the $k$-points along the electronic band. The size of the ",
      "dimensions of this third-order tensor are the same as for the tensor in ",
      "band_energies."],
    "meta_parent_section":"section_k_band_segment",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_k_points_per_segment"
    },{
      "meta_dimension_symbolic":"number_of_band_segment_eigenvalues"
    }]
  },{
    "meta_name":"band_occupations_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "Occupation of the $k$-points along the normalized electronic band. The size of ",
      "the dimensions of this third-order tensor are the same as for the tensor in ",
      "band_energies."],
    "meta_parent_section":"section_k_band_segment_normalized",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
    },{
      "meta_dimension_symbolic":"number_of_normalized_band_segment_eigenvalues"
    }]
  },{
    "meta_name":"band_segm_labels",
    "meta_type":"type-value",
    "meta_description":[
      "Start and end labels of the points in the segment (one-dimensional pathways) ",
      "sampled in the $k$-space or $q$-space, using the conventional symbols, e.g., ",
      "Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start ",
      "and end points for each segment are given in ",
      "band_segm_start_end"],
    "meta_parent_section":"section_k_band_segment",
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_fixed":2
    }]
  },{
    "meta_name":"band_segm_labels_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "Start and end labels of the points in the segment (one-dimensional pathways) ",
      "sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. ",
      "The coordinates (fractional, in the reciprocal space) of the start and end ",
      "points for each segment are given in band_segm_start_end_normalized"],
    "meta_parent_section":"section_k_band_segment_normalized",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_fixed":2
    }]
  },{
    "meta_name":"band_segm_start_end",
    "meta_type":"type-value",
    "meta_description":[
      "Fractional coordinates of the start and end point (in the basis of the ",
      "reciprocal lattice vectors) of the segment sampled in the $k$ space. The ",
      "conventional symbols (e.g., Gamma, K, L) of the same points are given in ",
      "band_segm_labels"],
    "meta_parent_section":"section_k_band_segment",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":2
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"band_segm_start_end_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "Fractional coordinates of the start and end point (in the basis of the ",
      "reciprocal lattice vectors) of the segment sampled in the $k$ space. The ",
      "conventional symbols (e.g., Gamma, K, L) of the same points are given in ",
      "band_segm_labels"],
    "meta_parent_section":"section_k_band_segment_normalized",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":2
    },{
      "meta_dimension_fixed":3
    }]
  },{
    "meta_name":"band_structure_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String to specify the kind of band structure (either electronic or ",
      "vibrational)."],
    "meta_parent_section":"section_k_band",
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set",
    "meta_type":"type-value",
    "meta_description":[
      "Unique string identifying the basis set used for the final wavefunctions ",
      "calculated with xc_method. It might identify a class of basis sets, often ",
      "matches one of the strings given in any of ",
      "basis_set_name."],
    "meta_parent_section":"section_method",
    "meta_abstract_types":[
      "settings_numerical_parameter",
      "settings_potential_energy_surface"],
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set_atom_centered_ls",
    "meta_type":"type-value",
    "meta_description":[
      "Azimuthal quantum number ($l$) values (of the angular part given by the ",
      "spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the ",
      "current section_basis_set_atom_centered."],
    "meta_parent_section":"section_basis_set_atom_centered",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_kinds_in_basis_set_atom_centered"
    }]
  },{
    "meta_name":"basis_set_atom_centered_radial_functions",
    "meta_type":"type-value",
    "meta_description":[
      "Values of the radial function of the different basis function kinds. The values ",
      "are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 ",
      "nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, ",
      "$\\frac{d}{dr}(f(r) \\cdot r)$."],
    "meta_parent_section":"section_basis_set_atom_centered",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_kinds_in_basis_set_atom_centered"
    },{
      "meta_dimension_fixed":401
    },{
      "meta_dimension_fixed":5
    }]
  },{
    "meta_name":"basis_set_atom_centered_short_name",
    "meta_type":"type-value",
    "meta_description":[
      "Code-specific, but explicative, base name for the basis set (not unique). ",
      "Details are explained in the [basis_set_atom_centered_short_name wiki ",
      "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
      "-set-atom-centered-short-name), this name should not contain the *atom kind* ",
      "(to simplify the use of a single name for multiple ",
      "elements)."],
    "meta_parent_section":"section_basis_set_atom_centered",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set_atom_centered_unique_name",
    "meta_type":"type-value",
    "meta_description":[
      "Code-specific, but explicative, base name for the basis set (not unique). This ",
      "string starts with basis_set_atom_centered_short_name. If the basis set defined ",
      "in this section_basis_set_atom_centered is not identical to the default ",
      "definition (stored in a database) of the basis set with the same name stored in ",
      "a database, then the string is extended by 10 identifiable characters as ",
      "explained in the [basis_set_atom_centered_name wiki ",
      "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
      "-set-atom-centered-unique-name). The reason for this procedure is that often ",
      "atom-centered basis sets are obtained by fine tuning basis sets provided by the ",
      "code developers or other sources. Each basis sets, which has normally a ",
      "standard name, often reported in publications, has also several parameters that ",
      "can be tuned. This metadata tries to keep track of the original basis set and ",
      "its modifications. This string here defined should not contain the *atom kind* ",
      "for which this basis set is intended for, in order to simplify the use of a ",
      "single name for multiple *atom kinds* (see atom_labels for the actual meaning ",
      "of *atom kind*)."],
    "meta_parent_section":"section_basis_set_atom_centered",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set_atom_number",
    "meta_type":"type-value",
    "meta_description":[
      "Atomic number (i.e., number of protons) of the atom for which this basis set is ",
      "constructed (0 means unspecified or a pseudo ",
      "atom)."],
    "meta_parent_section":"section_basis_set_atom_centered",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"int"
  },{
    "meta_name":"basis_set_cell_dependent_kind",
    "meta_type":"type-value",
    "meta_description":[
      "A string defining the type of the cell-dependent basis set (i.e., non atom ",
      "centered such as plane-waves). Allowed values are listed in the ",
      "[basis_set_cell_dependent_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/",
      "nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-kind)."],
    "meta_parent_section":"section_basis_set_cell_dependent",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"string",
    "repeat":false
  },{
    "meta_name":"basis_set_cell_dependent_name",
    "meta_type":"type-value",
    "meta_description":[
      "A label identifying the cell-dependent basis set (i.e., non atom centered such ",
      "as plane-waves). Allowed values are listed in the ",
      "[basis_set_cell_dependent_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/",
      "nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-name)."],
    "meta_parent_section":"section_basis_set_cell_dependent",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"string",
    "repeat":false
  },{
    "meta_name":"basis_set_description",
    "meta_type":"type-abstract",
    "meta_description":[
      "One of the parts building the basis set of the system (e.g., some atom-centered ",
      "basis set, plane-waves or both)."]
  },{
    "meta_name":"basis_set_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String describing the use of the basis set, i.e, if it used for expanding a ",
      "wave-function 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)."],
    "meta_parent_section":"section_basis_set",
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set_name",
    "meta_type":"type-value",
    "meta_description":[
      "String identifying the basis set in an unique way. The rules for building this ",
      "string are specified in the [basis_set_name wiki ",
      "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
      "-set-name)."],
    "meta_parent_section":"section_basis_set",
    "meta_data_type":"string"
  },{
    "meta_name":"basis_set_planewave_cutoff",
    "meta_type":"type-value",
    "meta_description":[
      "Spherical cutoff  in reciprocal space for a plane-wave basis set. It is the ",
      "energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in ",
      "the basis set. Note that normally this basis set is used for the wavefunctions, ",
      "and the density would have 4 times the cutoff, but this actually depends on the ",
      "use of the basis set by the method."],
    "meta_parent_section":"section_basis_set_cell_dependent",
    "meta_abstract_types":[
      "basis_set_description"],
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"bravais_lattice",
    "meta_type":"type-value",
    "meta_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)."],
    "meta_parent_section":"section_symmetry",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_context",
    "meta_type":"type-section",
    "meta_description":"Contains information relating to a calculation.",
    "meta_context_identifier":[],
    "contains":[
      "section_run",
      "section_stats"]
  },{
    "meta_name":"calculation_file_uri",
    "meta_type":"type-value",
    "meta_description":[
      "Contains the nomad uri of a raw the data file connected to the current run. ",
      "There should be an value for the main_file_uri and all ancillary ",
      "files."],
    "meta_parent_section":"section_run",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"calculation_gid",
    "meta_type":"type-value",
    "meta_description":"unique identifier of a calculation.",
    "meta_parent_section":"calculation_context",
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_method",
    "meta_type":"type-value",
    "meta_description":[
      "String that uniquely represents the method used to calculate energy_total, If ",
      "the present calculation_method_current is a perturbative method Y that uses ",
      "method X as starting point, this string is automatically created as X@Y, where ",
      "X is taken from calculation_method_current and Y from method_to_method_ref. In ",
      "order to activate this, method_to_method_kind must have the value ",
      "starting_point (see the [method_to_method_kind wiki ",
      "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/metho",
      "d-to-method-kind))."],
    "meta_parent_section":"section_method",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_method_current",
    "meta_type":"type-value",
    "meta_description":[
      "String that represents the method used to calculate the energy_current. If the ",
      "method is perturbative, this string does not describe the starting point ",
      "method, the latter being referenced to by section_method_to_method_refs. For ",
      "self-consistent field (SCF) ab initio calculations, for example, this is ",
      "composed by concatenating xc_method_current and basis_set. See ",
      "[calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nom",
      "ad-meta-info/wikis/metainfo/calculation-method-current) for the ",
      "details."],
    "meta_parent_section":"section_method",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_method_kind",
    "meta_type":"type-value",
    "meta_description":[
      "Kind of method in calculation_method_current.\n",
      "\n",
      "Accepted values are:\n",
      "\n",
      "- absolute\n",
      "- perturbative."],
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_pid",
    "meta_type":"type-value",
    "meta_description":"repository pid of this calculation",
    "meta_parent_section":"section_calculation_info",
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_to_calculation_external_url",
    "meta_type":"type-value",
    "meta_description":[
      "URL used to reference an externally stored calculation. The kind of ",
      "relationship between the present and the referenced ",
      "section_single_configuration_calculation is specified by ",
      "calculation_to_calculation_kind."],
    "meta_parent_section":"section_calculation_to_calculation_refs",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"calculation_to_calculation_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String defining the relationship between the referenced ",
      "section_single_configuration_calculation and the present ",
      "section_single_configuration_calculation. Valid values are described in the ",
      "[calculation_to_calculation_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-la",
      "b/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind). Often ",
      "calculations are connected, for instance, one calculation is a perturbation ",
      "performed using a self-consistent field (SCF) calculation as starting point, or ",
      "a simulated system is partitioned in regions with different but connected ",
      "Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into ",
      "a region treated via orbital-free DFT). Hence, the need of keeping track of ",
      "these connected calculations. The referenced calculation is identified via ",
      "calculation_to_calculation_ref (typically used for a calculation in the same ",
      "section_run) or calculation_to_calculation_external_url."],
    "meta_parent_section":"section_calculation_to_calculation_refs",
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_to_calculation_ref",
    "meta_type":"type-value",
    "meta_description":[
      "Reference to another calculation. If both this and ",
      "calculation_to_calculation_external_url are given, then ",
      "calculation_to_calculation_ref is a local copy of the URL given in ",
      "calculation_to_calculation_external_url. The kind of relationship between the ",
      "present and the referenced section_single_configuration_calculation is ",
      "specified by calculation_to_calculation_kind."],
    "meta_parent_section":"section_calculation_to_calculation_refs",
    "meta_data_type":"reference",
    "meta_repeats":true,
    "meta_referenced_section":"section_single_configuration_calculation"
  },{
    "meta_name":"calculation_to_folder_external_url",
    "meta_type":"type-value",
    "meta_description":[
      "URL used to reference a folder containing external calculations. The kind of ",
      "relationship between the present and the referenced ",
      "section_single_configuration_calculation is specified by ",
      "calculation_to_folder_kind."],
    "meta_parent_section":"section_calculation_to_folder_refs",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"calculation_to_folder_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String defining the relationship between the referenced ",
      "section_single_configuration_calculation and a folder containing ",
      "calculations."],
    "meta_parent_section":"section_calculation_to_folder_refs",
    "meta_data_type":"string"
  },{
    "meta_name":"calculation_upload_date",
    "meta_type":"type-value",
    "meta_description":[
      "Upload date of the calculation, given as total number of milliseconds is the ",
      "elapsed since the unix epoch (1 January 1970)"],
    "meta_parent_section":"section_calculation_info",
    "meta_data_type":"int64",
    "meta_repeats":true
  },{
    "meta_name":"calculation_uploader_name",
    "meta_type":"type-value",
    "meta_description":[
      "Name of the uploader of this calculation, given as lastamen, ",
      "firstname"],
    "meta_parent_section":"section_calculation_info",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"choice",
    "meta_type":"type-value",
    "meta_description":[
      "String that specifies the centering, origin and basis vector settings of the 3D ",
      "space group that defines the symmetry group of the simulated physical system ",
      "(see section_system). Values are as defined by ",
      "spglib."],
    "meta_parent_section":"section_symmetry",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string"
  },{
    "meta_name":"configuration_core",
    "meta_type":"type-abstract",
    "meta_description":"Properties defining the current configuration."
  },{
    "meta_name":"configuration_periodic_dimensions",
    "meta_type":"type-value",
    "meta_description":[
      "Array labeling which of the lattice vectors use periodic boundary conditions. ",
      "Note for the parser developers: This value is not expected to be given for each ",
      "section_single_configuration_calculation. It is assumed to be valid from the ",
      "section_single_configuration_calculation where it is defined for all subsequent ",
      "section_single_configuration_calculation in section_run, until ",
      "redefined."],
    "meta_parent_section":"section_system",
    "meta_abstract_types":[
      "configuration_core"],
    "meta_data_type":"boolean",
    "meta_dimension":[{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true
  },{
    "meta_name":"configuration_raw_gid",
    "meta_type":"type-value",
    "meta_description":[
      "checksum of the configuration_core, i.e. the geometry of the system. The values ",
      "are not normalized in any way so equivalent configurations might have different ",
      "values"],
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"conserved_quantity",
    "meta_type":"type-abstract",
    "meta_description":[
      "A quantity that is preserved during the time propagation (for example, ",
      "kinetic+potential energy during NVE)."]
  },{
    "meta_name":"crystal_system",
    "meta_type":"type-value",
    "meta_description":[
      "Name of the crystal system. Can be one of the following: triclinic, monoclinic, ",
      "orthorhombic, tetragonal, trigonal, hexagonal or ",
      "cubic."],
    "meta_parent_section":"section_symmetry",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"string"
  },{
    "meta_name":"dos_energies",
    "meta_type":"type-value",
    "meta_description":[
      "Array containing the set of discrete energy values for the density ",
      "(electronic-energy or vibrational energy) of states (DOS). This is the total ",
      "DOS, see atom_projected_dos_energies and species_projected_dos_energies for ",
      "partial density of states."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_dos_values"
    }],
    "meta_units":"J"
  },{
    "meta_name":"dos_energies_normalized",
    "meta_type":"type-value",
    "meta_description":[
      "Array containing the set of discrete energy values with respect to the top of ",
      "the valence band for the density (electronic-energy) of states (DOS). This is ",
      "the total DOS, see atom_projected_dos_energies and ",
      "species_projected_dos_energies for partial density of ",
      "states."],
    "meta_parent_section":"section_dos",
    "meta_abstract_types":[
      "derived_quantity"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_dos_values"
    }],
    "meta_units":"J"
  },{
    "meta_name":"dos_fermi_energy",
    "meta_type":"type-value",
    "meta_description":[
      "Stores the Fermi energy of the density of ",
      "states."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float"
  },{
    "meta_name":"dos_integrated_values",
    "meta_type":"type-value",
    "meta_description":[
      "Integrated density of states (starting at $-\\infty$), pseudo potential ",
      "calculations should start with the number of core electrons if they cover only ",
      "the active electrons"],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_dos_values"
    }]
  },{
    "meta_name":"dos_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String to specify the kind of density of states (either electronic or ",
      "vibrational)."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"string"
  },{
    "meta_name":"dos_lm",
    "meta_type":"type-value",
    "meta_description":[
      "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum ",
      "number $l$ the conventional meaning of azimuthal quantum number is always ",
      "adopted. For the integer number $m$, besides the conventional use as magnetic ",
      "quantum number ($l+1$ integer values from $-l$ to $l$), a set of different ",
      "conventions is accepted (see the [m_kind wiki ",
      "page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
      ". The actual adopted convention is specified by ",
      "dos_m_kind."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_dos_lms"
    },{
      "meta_dimension_fixed":2
    }]
  },{
    "meta_name":"dos_m_kind",
    "meta_type":"type-value",
    "meta_description":[
      "String describing what the integer numbers of $m$ in dos_lm mean. The allowed ",
      "values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/",
      "nomad-meta-info/wikis/metainfo/m-kind)."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"string"
  },{
    "meta_name":"dos_values",
    "meta_type":"type-value",
    "meta_description":[
      "Values (number of states for a given energy, the set of discrete energy values ",
      "is given in dos_energies) of density (electronic-energy or vibrational-energy) ",
      "of states. This refers to the simulation cell, i.e. integrating over all ",
      "energies will give the number of electrons in the simulation ",
      "cell."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_dos_values"
    }]
  },{
    "meta_name":"dos_values_lm",
    "meta_type":"type-value",
    "meta_description":[
      "Array containing the density (electronic-energy) of states values projected on ",
      "the various spherical harmonics (integrated on all atoms), see ",
      "atom_projected_dos_values_lm for atom values."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_dos_lms"
    },{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_symbolic":"number_of_dos_values"
    }],
    "meta_units":"J"
  },{
    "meta_name":"dos_values_per_atoms",
    "meta_type":"type-value",
    "meta_description":[
      "Values (number of states for a given energy divided by the numer of atoms, the ",
      "set of discrete energy values is given in dos_energies) of density ",
      "(electronic-energy or vibrational-energy) of ",
      "states."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_dos_values"
    }]
  },{
    "meta_name":"dos_values_per_unit_volume",
    "meta_type":"type-value",
    "meta_description":[
      "Values (number of states for a given energy divided by volume, the set of ",
      "discrete energy values is given in dos_energies) of density (electronic-energy ",
      "or vibrational-energy) of states."],
    "meta_parent_section":"section_dos",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_spin_channels"
    },{
      "meta_dimension_symbolic":"number_of_dos_values"
    }]
  },{
    "meta_name":"eigenvalues_kind",
    "meta_type":"type-value",
    "meta_description":[
      "A short string describing the kind of eigenvalues, as defined in the ",
      "[eigenvalues_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-in",
      "fo/wikis/metainfo/eigenvalues-kind)."],
    "meta_parent_section":"section_eigenvalues",
    "meta_data_type":"string",
    "meta_enum":[{
      "meta_enum_value":"normal",
      "meta_enum_description":"all eigenvalues of the Kohn Sham / Fock operator"
    },{
      "meta_enum_value":"partial",
      "meta_enum_description":[
        "partial eigenvalue spectrum, usually around the HOMO-LOMO. In this case, ",
        "number_of_eigenvalues only refers to the number of stored eigenvalues, not the ",
        "full spectrum."]
    }]
  },{
    "meta_name":"eigenvalues_kpoints",
    "meta_type":"type-value",
    "meta_description":[
      "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) ",
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    "meta_name":"embedded_system",
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    "meta_name":"energy_code_independent_value",
    "meta_type":"type-value",
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      "[energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-",
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    "meta_parent_section":"section_energy_code_independent",
    "meta_abstract_types":[
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    "meta_type":"type-abstract",
    "meta_description":[
      "A value of an energy component per atom, concurring in defining the total ",
      "energy per atom."],
    "meta_abstract_types":[
      "energy_value"]
  },{
    "meta_name":"energy_correction_entropy",
    "meta_type":"type-value",
    "meta_description":[
      "Entropy correction to the potential energy to compensate for the change in ",
      "occupation so that forces at finite T do not need to keep the change of ",
      "occupation in account. Defined consistently with ",
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    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
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    "meta_data_type":"float",
    "meta_units":"J"
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      "occupation so that forces at finite T do not need to keep the change of ",
      "occupation in account. The array lists the values of the entropy correction for ",
      "each self-consistent field (SCF) iteration. Defined consistently with ",
      "xc_method."],
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    "meta_abstract_types":[
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      "scf_info"],
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    "meta_name":"energy_correction_hartree",
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      "Correction to the density-density electrostatic energy in the sum of ",
      "eigenvalues (that uses the mixed density on one side), and the fully consistent ",
      "density-density electrostatic energy. Defined consistently with ",
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