public.nomadmetainfo.json

{
  "type": "nomad_meta_info_1_0",
  "description": "Public meta info, not specific to any code",
  "metaInfos": [ {
      "description": "Information that *in theory* should have no influence on the results.",
      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, without forces' unitary-transformation (rigid body) filtering and without constraints. 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 conserved energy quantity. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces_free); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in atom_forces_free).",
      "dtypeStr": "f",
      "name": "atom_forces_free_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, including forces' unitary-transformation (rigid body) filtering and 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 conserved energy quantity. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations); see atom_forces_free_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in atom_forces).",
      "dtypeStr": "f",
      "name": "atom_forces_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces_T0); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in atom_forces_T0).",
      "dtypeStr": "f",
      "name": "atom_forces_T0_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, including forces' unitary-transformation (rigid body) filtering and 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 (translations of the center of mass and, when the system is non-periodic, rigid rotations); see atom_forces_free_T0_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and 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 (translations of the center of mass and, when the system is non-periodic, rigid rotations); see atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by a number. The same atomic species can be labelled 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 pseudopotentials, 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.",
      "dtypeStr": "C",
      "name": "atom_labels",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.",
      "dtypeStr": "f",
      "name": "atom_positions",
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
    }, {
      "description": "Array containing the set of discrete energy values for the atom-projected density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
        "number_of_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
    }, {
      "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 actual adopted convention is specified by atom_projected_dos_m_kind.",
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states, divided into contributions from each $l,m$ channel. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms is in atom_labels, see atom_labels for what it is meant by *atom label*.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        "number_of_spin_channels",
        "number_of_atoms",
        "number_of_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states (DOS), summed up over all $l$ channels. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms is in atom_labels, see atom_labels for what it is meant by *atom label*.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
        "number_of_spin_channels",
        "number_of_atoms",
        "number_of_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system"
      ],
      "units": "m/s"
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "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.",
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "String describing what the integer numbers $m$ in atomic_multipole_lm mean. Allowed values are listed in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "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.",
      "dtypeStr": "f",
      "name": "atomic_multipole_values",
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "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_eigen_values"
      ],
      "superNames": [
        "section_k_band_segment"
      ],
      "units": "J"
    }, {
      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
      "dtypeStr": "f",
      "name": "band_k_points",
      "shape": [
        "number_of_k_points_per_segment",
        3
      ],
      "superNames": [
        "section_k_band_segment"
      ]
    }, {
      "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",
      "dtypeStr": "f",
      "name": "band_occupations",
      "shape": [
        "number_of_spin_channels",
        "number_of_k_points_per_segment",
        "number_of_eigen_values"
      ],
      "superNames": [
        "section_k_band_segment"
      ]
    }, {
      "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",
      "shape": [
        2
      ],
      "superNames": [
        "section_k_band_segment"
      ]
    }, {
      "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",
      "shape": [
        2,
        3
      ],
      "superNames": [
        "section_k_band_segment"
      ]
    }, {
      "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.",
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Values of the radial function of the different basis function kinds. The values are numerically tabulated on a default 0.01-nm equispaced grid from 0 to 4 nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$.",
      "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"
      ]
    }, {
      "description": "Code-specific, but explicative, base name of 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).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Code-specific, explicative and unique name of the basis set. 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 identificative 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*).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "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).",
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "A string defining the type of the cell-dependent basis set (i.e., non atom centered, e.g., planewaves). 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).",
      "dtypeStr": "C",
      "name": "basis_set_cell_dependent_kind",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "A label identifying the cell-dependent basis set (i.e., non atom centered, like planewaves). 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).",
      "dtypeStr": "C",
      "name": "basis_set_cell_dependent_name",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set and/or planewaves).",
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "Spherical cutoff  in reciprocal space for a planewave basis set. It is the energy of the highest planewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) 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.",
      "dtypeStr": "f",
      "name": "basis_set_planewave_cutoff",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ],
      "units": "J"
    }, {
      "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It must match one of the strings given in any of basis_set_name.",
      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "derived": true,
      "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 calculation, 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.",
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Kind of method in calculation_method_current. Accepted values are: absolute, perturbative.",
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
      "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)).",
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "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.",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "String defining the kind of relationship that the referenced section_single_configuration_calculation has with 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.",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "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.",
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "Properties defining the current configuration.",
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Array labelling 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.",
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "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": []
    }, {
      "description": "Array containing the set of discrete energy values for the density of (electronic-energy) states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial DOS's.",
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of Density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated.",
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
        "number_of_eigenvalues_kpoints",
        3
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Occupation of the eigenstates whose coordinate in the reciprocal space are defined in eigenvalues_kpoints and whose (energy) eigenvalues are given in eigenvalues_values.",
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupation are given in eigenvalues_occupation.",
      "dtypeStr": "f",
      "name": "eigenvalues_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ],
      "units": "J"
    }, {
      "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "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",
      "repeats": false,
      "shape": [],
      "superNames": [
        "settings_XC"
      ]
    }, {
      "description": "Correlation (C) energy, using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "At each self-consistent field (SCF) iteration, change of total energy with respect to the previous SCF iteration.",
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_contribution",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "energy_code_independent_kind",
      "shape": [],
      "superNames": [
        "section_energy_code_independent"
      ]
    }, {
      "description": "Value 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).",
      "dtypeStr": "f",
      "name": "energy_code_independent_value",
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_energy_code_independent"
      ],
      "units": "J"
    }, {
      "description": "A value of an energy term per atom, concurring in defining the total energy per atom.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component_per_atom",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "A value of an energy component, expected to be an extensive property. ",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes 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.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "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.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "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.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "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).",
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total electrostatic energy (nuclei + electrons) during the self-consistent field (SCF) itrations.",
      "dtypeStr": "f",
      "name": "energy_electrostatic_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
      "dtypeStr": "f",
      "name": "energy_electrostatic",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_free_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
      "dtypeStr": "f",
      "name": "energy_free",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Error in the Hartree (electrostatic) potential energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_contribution",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Error in the Hartree (electrostatic) potential. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_contribution",
        "section_single_configuration_calculation",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Scaled exact-exchange energy. It the depends on the mixing parameter of the functional. For instance, for hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact echange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Value of the energy of the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
      "dtypeStr": "f",
      "name": "energy_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Value of the energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Value of the energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Value of the total energy per atom, calculated using XC_method, extrapolated to $T=0$, based on a free-electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "A value of a total potential energy per atom. Different total energies methods and different numerical implementations (codes) might have different energy zeros, and therefore might not be directly comparable with each other (see section_energy_code_independent for a code-independent definition of the energy).",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential_per_atom",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "A value of a total potential energy. Different total energies methods and different numerical implementations (codes) might have different energy zeros, and therefore might not be directly comparable with each other (see section_energy_code_independent for a code-independent definition of the energy).",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Value of the total energy, calculated using XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Value of the  total energy (or equivalently free energy), calculated with XC_method extrapolated to $T=0$, based on a free-electron gas argument, during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Value of the total energy (or equivalently free energy), nuclei + electrons, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Value of the total energy (nuclei + electrons), calculated with the method described in calculation_method.",
      "dtypeStr": "f",
      "name": "energy_total",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some correlation (C) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_C",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some kind of (converged) van der Waals energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Some exchange-correlation (XC) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_XC",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some exchange (X) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_X",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some energy value.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_value",
      "shape": [],
      "superNames": []
    }, {
      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The main van der Waals method (the one consistent with energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics), is defined in settings_van_der_Waals.",
      "dtypeStr": "C",
      "name": "energy_van_der_Waals_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals"
      ]
    }, {
      "description": "Value of van der Waals energy as calculated with the method defined in energy_van_der_Waals_kind. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The value of the van der Waals energy consistent with energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics, is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "f",
      "name": "energy_van_der_Waals_value",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals",
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
      "description": "Converged van der Waals energy calculated using the method described in van_der_Waals_method, and used in energy_current. This is the van der Waals method consistent with, e.g., forces used for relaxation or dynamics. Alternative methods are listed in section_energy_van_der_Waals.",
      "dtypeStr": "f",
      "name": "energy_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
      "description": "Exchange-correlation (XC) energy calculated with XC_functional.",
      "dtypeStr": "f",
      "name": "energy_XC_functional",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of the XC_functional, i.e., the component of XC that is in the sum of the eigenvalues. Typically DFT only. Values obtained during the self-consistent field (SCF) cycles (i.e., not the converged value, the latter being stored in energy_XC_potential).",
      "dtypeStr": "f",
      "name": "energy_XC_potential_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Typically DFT only. Value associated with the configuration, should be the most converged value.",
      "dtypeStr": "f",
      "name": "energy_XC_potential",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iterations, using XC_method.",
      "dtypeStr": "f",
      "name": "energy_XC_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Final exchange-correlation (XC) energy calculated with XC_method.",
      "dtypeStr": "f",
      "name": "energy_XC",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
      "description": "Exchange (X) energy using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Kind of sampled ensemble in this section_frame_sequence; valid values are defined in the [ensemble\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).",
      "dtypeStr": "C",
      "name": "ensemble_type",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]
    }, {
      "description": "An estimate of a partial quantity contributing to the error of some given quantity.",
      "kindStr": "type_abstract_document_content",
      "name": "error_estimate_contribution",
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
      "description": "Some estimate of the error on the converged (final) value.",
      "kindStr": "type_abstract_document_content",
      "name": "error_estimate",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_contribution"
      ]
    }, {
      "derived": true,
      "description": "Average value of energy-like frame_sequence_conserved_quantity, and its standard deviation, over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Array containing the values of the energy-like conserved quantity, i.e., a quantity that should be conserved along the sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), for example the total energy in the NVE ensemble.",
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Type of continuation that has been performed from the previous sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), upon restart. Allowed values are: pos (position of atom and cell only), pos_vel (also the velocities are restarted), all (everything is restarted, including, e.g., thermostats).",
      "dtypeStr": "C",
      "name": "frame_sequence_continuation_kind",
      "referencedSections": [
        "section_frame_sequence"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "In case the energy, forces, and other quantities for the frames (a frame is one section_single_configuration_calculation) in this section_frame_sequence are obtained by calling a different code than the code that drives the sequence (e.g., a wrapper that drives a molecular dynamics, Monte Carlo, geometry optimization and calls an electroinc-structure code for energy and forces for each configuration), this metadata hold the reference to where the section_single_configuration_calculation for each frame are located. The format for this reference is described in the [frame\\_sequence\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/frame-sequence-external-url).",
      "dtypeStr": "C",
      "name": "frame_sequence_external_url",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "derived": true,
      "description": "Average kinetic energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Array containing the values of the kinetic energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Reference from each frame (a frame is one section_single_configuration_calculation) in this section_frame_sequence to the corresponding section_single_configuration_calculation. Each section_frame_sequence binds a collection of section_single_configuration_calculation, because they all belong to, e.g., a molecular dynamics trajectory, or geometry optimization. The full information for each frame is stored in a section_single_configuration_calculation and this metadata establishes the link for each frame.",
      "dtypeStr": "r",
      "name": "frame_sequence_local_frames_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "derived": true,
      "description": "Average potential energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). ",
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "description": "Array containing the value of the potential energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). This is equal to energy_total of the corresponding section_single_configuration_calculation and repeated here in a summary array for easier access.",
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Average pressure (one third of the trace of the stress tensor) and standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_pressure_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
      "description": "Array containing the values of the pressure (one third of the trace of the stress tensor) along this sequence of frames (a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_pressure",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
      "derived": true,
      "description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_temperature_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
      "description": "Array containing the values of the instantaneus temperature (a quantity, proportional to frame_sequence_kinetic_energy, whose ensemble average equals the thermodynamic temperature) along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_temperature",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
      "description": "Time value along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_time",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "s"
    }, {
      "description": "Reference from the present section_frame_sequence to the section_sampling_method, that defines the parameters used in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "r",
      "name": "frame_sequence_to_sampling_ref",
      "referencedSections": [
        "section_sampling_method"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Descriptive name of a user-defined quantity, sampled along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Dedicated metadata are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies (frame_sequence_kinetic_energy and frame_sequence_potential_energy), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure). This metadata should be used for other quantities that are monitored along a sequence of frames.",
      "dtypeStr": "C",
      "name": "frame_sequence_user_quantity_name",
      "shape": [],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "derived": true,
      "description": "Average of frame_sequence_user_quantity and its standard deviation in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity_stats",
      "shape": [
        2,
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "Array containing the values of the user-defined quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (i.e., trajectory, a frame is one section_single_configuration_calculation).",
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity",
      "shape": [
        "number_of_frames_in_sequence",
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
      "description": "Specifies whether a geometry optimization is converged.",
      "dtypeStr": "b",
      "name": "geometry_optimization_converged",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Threshold for the energy_total change between two geometry optimization steps, as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the energy_total change between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
      "dtypeStr": "f",
      "name": "geometry_optimization_energy_change",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "J"
    }, {
      "description": "Threshold for the displacement of the nuclei between two geometry optimization steps as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum among the displacements of the nuclei between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
      "dtypeStr": "f",
      "name": "geometry_optimization_geometry_change",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "m"
    }, {
      "description": "Algorithm for the geometry optimization. Allowed values are listed in the [geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/geometry-optimization-method).",
      "dtypeStr": "C",
      "name": "geometry_optimization_method",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ]
    }, {
      "description": "Threshold for the force modulus as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum of the moduli of the force on each of the atoms is below this threshold (possibly in combination with other criteria)",
      "dtypeStr": "f",
      "name": "geometry_optimization_threshold_force",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "N"
    }, {
      "description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
      "dtypeStr": "r",
      "name": "mapping_section_basis_set_atom_centered",
      "referencedSections": [
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "Assignement of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in the section_basis_set_cell_dependent that is referred to by this metadata.",
      "dtypeStr": "r",
      "name": "mapping_section_basis_set_cell_dependent",
      "referencedSections": [
        "section_basis_set_cell_dependent"
      ],
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "A debugging message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
      "dtypeStr": "C",
      "name": "message_debug_evaluation",
      "repeats": true,
      "superNames": [
        "message_debug",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A debugging message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_debug_run",
      "repeats": true,
      "superNames": [
        "section_run",
        "message_debug"
      ]
    }, {
      "description": "A debugging message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_debug",
      "superNames": []
    }, {
      "description": "An error message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
      "dtypeStr": "C",
      "name": "message_error_evaluation",
      "repeats": true,
      "superNames": [
        "message_error",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An error message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_error_run",