public.nomadmetainfo.json 160 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "Public meta info, not specific to any code",
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  "metaInfos": [
    {
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      "description": "Information that *in theory* should not affect the results of the calculations (e.g., timing).",
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      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
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    },
    {
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      "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).",
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      "dtypeStr": "f",
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      "name": "atom_forces",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
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      "name": "atom_forces_free_raw",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
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      "name": "atom_forces_raw",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
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      "name": "atom_forces_T0_raw",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
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    },
    {
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      "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).",
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      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    },
    {
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      "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.",
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      "dtypeStr": "C",
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      "name": "atom_labels",
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      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
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    },
    {
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      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.",
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      "dtypeStr": "f",
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      "name": "atom_positions",
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      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
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    },
    {
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      "description": "Array containing the set of discrete energy values for the atom-projected density (electronic-energy) of states (DOS).",
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      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
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        "number_of_atom_projected_dos_values"
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      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
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    },
    {
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      "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.",
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      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
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        "number_of_spin_channels",
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        "number_of_atoms",
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        "number_of_atom_projected_dos_values"
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      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
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        "number_of_spin_channels",
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        "number_of_atoms",
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        "number_of_atom_projected_dos_values"
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      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
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    },
    {
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      "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
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      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
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        "section_system"
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      ],
      "units": "m/s"
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    },
    {
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      "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/atomic-multipole-kind).",
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      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "f",
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      "name": "atomic_multipole_values",
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      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
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    },
    {
      "derived": true,
      "description": "$k$-dependent energies of the electronic band segment (electronic band structure). 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.",
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
        "number_of_spin_channels",
        "number_of_k_points_per_segment",
        "number_of_band_segment_eigenvalues"
      ],
      "superNames": [
        "section_k_band_segment"
      ],
      "units": "J"
    },
    {
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      "derived": true,
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      "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.",
      "dtypeStr": "f",
      "name": "band_energies_normalized",
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      "shape": [
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        "number_of_spin_channels",
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        "number_of_normalized_k_points_per_segment",
        "number_of_normalized_band_segment_eigenvalues"
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      ],
      "superNames": [
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        "section_k_band_segment_normalized"
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      ],
      "units": "J"
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    },
    {
      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
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      "dtypeStr": "f",
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      "name": "band_k_points",
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      "shape": [
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        "number_of_k_points_per_segment",
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        3
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      ],
      "superNames": [
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        "section_k_band_segment"
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      ]
    },
    {
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      "derived": true,
      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the normalized electronic energies are given.",
      "dtypeStr": "f",
      "name": "band_k_points_normalized",
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      "shape": [
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        "number_of_normalized_k_points_per_segment",
        3
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      ],
      "superNames": [
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        "section_k_band_segment_normalized"
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      ]
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    },
    {
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      "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.",
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      "dtypeStr": "f",
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      "name": "band_occupations",
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      "shape": [
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        "number_of_spin_channels",
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        "number_of_k_points_per_segment",
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        "number_of_band_segment_eigenvalues"
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      ],
      "superNames": [
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        "section_k_band_segment"
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      ]
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    },
    {
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      "derived": true,
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      "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.",
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      "dtypeStr": "f",
      "name": "band_occupations_normalized",
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      "shape": [
        "number_of_spin_channels",
        "number_of_normalized_k_points_per_segment",
        "number_of_normalized_band_segment_eigenvalues"
      ],
      "superNames": [
        "section_k_band_segment_normalized"
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      ]
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    },
    {
      "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",
      "dtypeStr": "C",
      "name": "band_segm_labels",
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      "shape": [
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        2
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      ],
      "superNames": [
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        "section_k_band_segment"
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      ]
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    },
    {
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      "derived": true,
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      "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",
      "dtypeStr": "C",
      "name": "band_segm_labels_normalized",
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      "shape": [
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        2
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      ],
      "superNames": [
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        "section_k_band_segment_normalized"
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      ]
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    },
    {
      "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",
      "dtypeStr": "f",
      "name": "band_segm_start_end",
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      "shape": [
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        2,
        3
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      ],
      "superNames": [
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        "section_k_band_segment"
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      ]
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    },
    {
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      "derived": true,
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      "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",
      "dtypeStr": "f",
      "name": "band_segm_start_end_normalized",
      "shape": [
        2,
        3
      ],
      "superNames": [
        "section_k_band_segment_normalized"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
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      "superNames": [
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        "section_method"
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      ]
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    },
    {
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      "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.",
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      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
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    },
    {
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      "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 $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, $\\frac{d}{dr}(f(r) \\cdot r)$.",
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      "dtypeStr": "f",
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered",
        401,
        5
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
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    },
    {
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      "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*).",
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      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
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      "name": "basis_set_cell_dependent_kind",
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      "repeat": false,
      "shape": [],
      "superNames": [
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        "section_basis_set_cell_dependent"
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      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
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      "name": "basis_set_cell_dependent_name",
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      "repeat": false,
      "shape": [],
      "superNames": [
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        "section_basis_set_cell_dependent"
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      ]
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    },
    {
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      "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set, plane-waves or both).",
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      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "f",
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      "name": "basis_set_planewave_cutoff",
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      "shape": [],
      "superNames": [
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        "section_basis_set_cell_dependent"
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      ],
      "units": "J"
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    },
    {
      "derived": true,
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      "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/method-to-method-kind)).",
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      "dtypeStr": "C",
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      "name": "calculation_method",
      "repeats": false,
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      "shape": [],
      "superNames": [
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        "section_method"
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      ]
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    },
    {
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      "derived": true,
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      "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/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
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      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.",
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      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
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    },
    {
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      "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-lab/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.",
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      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
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    },
    {
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      "description": "Properties defining the current configuration.",
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      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
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        "section_system"
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      ]
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    },
    {
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      "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.",
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      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
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    },
    {
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      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
      "repeats": false,
      "shape": [],
      "superNames": []
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    },
    {
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      "description": "Array containing the set of discrete energy values 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.",
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      "dtypeStr": "f",
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      "name": "dos_energies",
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      "shape": [
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
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    },
    {
      "derived": true,
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      "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.",
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      "dtypeStr": "f",
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      "name": "dos_energies_normalized",
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      "shape": [
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        "number_of_dos_values"
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      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
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    },
    {
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      "description": "Stores the Fermi energy of the density of states.",
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      "dtypeStr": "f",
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      "name": "dos_fermi_energy",
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      "shape": [],
      "superNames": [
        "section_dos"
      ]
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    },
    {
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      "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",
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      "dtypeStr": "f",
      "name": "dos_integrated_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
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    },
    {
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      "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.",
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      "dtypeStr": "i",
      "name": "dos_lm",
      "shape": [
        "number_of_dos_lms",
        2
      ],
      "superNames": [
        "section_dos"
      ]
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    },
    {
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      "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).",
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      "dtypeStr": "C",
      "name": "dos_m_kind",
      "shape": [],
      "superNames": [
        "section_dos"
      ]
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    },
    {
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      "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of density (electronic-energy) of states.",
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      "dtypeStr": "f",
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      "name": "dos_values",
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      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
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      ]
    },
    {
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      "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.",
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      "dtypeStr": "f",
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      "name": "dos_values_lm",
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      "shape": [
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        "number_of_dos_lms",
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        "number_of_spin_channels",
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        "number_of_atoms",
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        "number_of_dos_values"
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      ],
      "superNames": [
        "section_dos"
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      ],
      "units": "J"
    },
    {
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      "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-info/wikis/metainfo/eigenvalues-kind).",
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      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values.",
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      "dtypeStr": "f",
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      "name": "eigenvalues_kpoints",
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      "shape": [
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        "number_of_eigenvalues_kpoints",
        3
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      ],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Multiplicity of the $k$ point (i.e., how many distinct points per cell this expands to after applying all symmetries). This defaults to 1. If expansion is preformed then each point will have weight eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity.",
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      "dtypeStr": "f",
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      "name": "eigenvalues_kpoints_multiplicity",
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      "shape": [
        "number_of_eigenvalues_kpoints"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values, should account for symmetry too.",
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      "dtypeStr": "f",
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      "name": "eigenvalues_kpoints_weights",
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      "shape": [
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        "number_of_eigenvalues_kpoints"
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      ],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Occupation of the eigenstates. The corresponding eigenvalues (energy) are given in eigenvalues_values. The coordinates in the reciprocal space are defined in eigenvalues_kpoints.",
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      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
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        "number_of_spin_channels",
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        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupations are given in eigenvalues_occupation.",
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      "dtypeStr": "f",
      "name": "eigenvalues_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ],
      "units": "J"
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    },
    {
      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
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      "dtypeStr": "f",
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      "name": "electronic_kinetic_energy",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
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        "section_single_configuration_calculation"
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      ],
      "units": "J"
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    },
    {
      "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.",
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      "dtypeStr": "f",
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      "name": "electronic_kinetic_energy_scf_iteration",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
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        "section_scf_iteration"
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      ],
      "units": "J"
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    },
    {
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      "description": "Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
      "dtypeStr": "C",
      "name": "electronic_structure_method",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "settings_XC"
      ]
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    },
    {
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      "description": "Correlation (C) energy calculated with the method described in XC_functional.",
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      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
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    },
    {
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      "description": "Stores the change of total energy with respect to the previous self-consistent field (SCF) iteration.",
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      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
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        "error_estimate_contribution",
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        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
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    },
    {
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      "description": "Type of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
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      "dtypeStr": "C",
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      "name": "energy_code_independent_kind",
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      "shape": [],
      "superNames": [
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        "section_energy_code_independent"
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      ]
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    },
    {
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      "description": "Value of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code). This value is created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
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      "dtypeStr": "f",
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      "name": "energy_code_independent_value",
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      "shape": [],
      "superNames": [
        "energy_total_potential",
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        "section_energy_code_independent"
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      ],
      "units": "J"
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    },
    {
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      "description": "A value of an energy component, expected to be an extensive property.",
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      "kindStr": "type_abstract_document_content",
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      "name": "energy_component",
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      "shape": [],
      "superNames": [
        "energy_value"
      ]
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    },
    {
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      "description": "A value of an energy component per atom, concurring in defining the total energy per atom.",
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      "kindStr": "type_abstract_document_content",
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      "name": "energy_component_per_atom",
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      "shape": [],
      "superNames": [
        "energy_value"
      ]
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    },
    {
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      "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 XC_method.",
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      "dtypeStr": "f",
      "name": "energy_correction_entropy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    },
    {
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      "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. 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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      "dtypeStr": "f",
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
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    },
    {
      "description": "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 XC_method.",
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      "dtypeStr": "f",
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      "name": "energy_correction_hartree",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "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 during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
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      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
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    },
    {
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      "description": "Value of the energy calculated with calculation_method_current. energy_current is equal to energy_total for non-perturbative methods. For perturbative methods, energy_current is equal to the correction: energy_total minus energy_total of the calculation_to_calculation_ref with calculation_to_calculation_kind = starting_point (see the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)). See also [energy_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
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      "dtypeStr": "f",
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      "name": "energy_current",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "energy_total_potential",
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        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
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      "dtypeStr": "f",
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      "name": "energy_electrostatic",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "energy_component",
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        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "derived": true,
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      "description": "Total electrostatic energy (nuclei + electrons) during each self-consistent field (SCF) iteration.",
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922
923
924
925
926
927
928
      "dtypeStr": "f",
      "name": "energy_electrostatic_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
929
930
931
    },
    {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
932
      "dtypeStr": "f",
933
      "name": "energy_free",
934
935
936
      "repeats": false,
      "shape": [],
      "superNames": [
937
        "energy_total_potential",
938
939
940
        "section_single_configuration_calculation"
      ],
      "units": "J"
941
942
943
    },
    {
      "derived": true,
944
      "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method.",
945
      "dtypeStr": "f",
946
      "name": "energy_free_per_atom",
947
948
949
950
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
951
        "section_single_configuration_calculation"
952
953
      ],
      "units": "J"
954
955
    },
    {
956
      "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method during the self-consistent field (SCF) iterations.",
957
      "dtypeStr": "f",
958
      "name": "energy_free_per_atom_scf_iteration",
959
960
961
962
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
963
        "section_scf_iteration"
964
965
      ],
      "units": "J"
966
967
    },
    {
968
      "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.",
969
970
971
972
973
974
975
976
977
      "dtypeStr": "f",
      "name": "energy_free_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
978
979
    },
    {
980
      "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with XC_method.",