common.nomadmetainfo.json 43 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "Common meta info, not specific to any code",
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  "dependencies": [
    {
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      "relativePath": "public.nomadmetainfo.json"
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    }
  ],
  "metaInfos": [
    {
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      "description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
      "dtypeStr": "C",
      "name": "dft_plus_u_functional",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
      "dtypeStr": "i",
      "name": "dft_plus_u_orbital_atom",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
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    },
    {
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      "description": "DFT+U-orbital setting: value J (exchange interaction)",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_J",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
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    },
    {
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      "description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
      "dtypeStr": "C",
      "name": "dft_plus_u_orbital_label",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
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    },
    {
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      "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_U_effective",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
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    },
    {
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      "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_U",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
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    },
    {
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      "description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
      "dtypeStr": "C",
      "name": "dft_plus_u_projection_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_C_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
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    },
    {
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      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
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      "dtypeStr": "f",
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      "name": "energy_reference_fermi_iteration",
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      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
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        "energy_type_reference",
        "section_scf_iteration"
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      ],
      "units": "J"
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    },
    {
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      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
      "dtypeStr": "f",
      "name": "energy_reference_fermi",
      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
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      "dtypeStr": "f",
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      "name": "energy_reference_highest_occupied_iteration",
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      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "energy_type_reference",
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        "section_scf_iteration"
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      ],
      "units": "J"
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    },
    {
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      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
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      "dtypeStr": "f",
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      "name": "energy_reference_highest_occupied",
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      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
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      "dtypeStr": "f",
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      "name": "energy_reference_lowest_unoccupied_iteration",
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      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
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    },
    {
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      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
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      "dtypeStr": "f",
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      "name": "energy_reference_lowest_unoccupied",
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      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "energy_type_reference",
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        "section_single_configuration_calculation"
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      ],
      "units": "J"
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    },
    {
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      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
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      "dtypeStr": "f",
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      "name": "energy_X_mGGA_scaled",
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      "repeats": false,
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      "shape": [],
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      "superNames": [
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        "energy_component",
        "section_single_configuration_calculation"
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      ],
      "units": "J"
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    },
    {
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      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_X_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
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    },
    {
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      "description": "Excitation energies.",
      "dtypeStr": "f",
      "name": "excitation_energies",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "energy_value",
        "section_excited_states"
      ]
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    },
    {
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      "description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
      "dtypeStr": "C",
      "name": "gw_bare_coulomb_cutofftype",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "GW Fermi energy",
      "dtypeStr": "f",
      "name": "gw_fermi_energy",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "GW fundamental band gap",
      "dtypeStr": "f",
      "name": "gw_fundamental_gap",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "GW optical band gap",
      "dtypeStr": "f",
      "name": "gw_optical_gap",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "Maximum G for the pw basis for the Coulomb potential.",
      "dtypeStr": "f",
      "name": "gw_bare_coulomb_gmax",
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "m^-1"
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    },
    {
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      "description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
      "dtypeStr": "C",
      "name": "gw_basis_set",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
      "dtypeStr": "C",
      "name": "gw_core_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
      "dtypeStr": "C",
      "name": "gw_frequency_grid_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Maximum frequency for the calculation of the self energy.",
      "dtypeStr": "f",
      "name": "gw_max_frequency",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
      "dtypeStr": "f",
      "name": "gw_mixed_basis_gmax",
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "m^-1"
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    },
    {
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      "description": "Maximum l value used for the radial functions within the muffin-tin.",
      "dtypeStr": "i",
      "name": "gw_mixed_basis_lmax",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
      "dtypeStr": "f",
      "name": "gw_mixed_basis_tolerance",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "k/q-point grid size used in the GW calculation.",
      "dtypeStr": "i",
      "name": "gw_ngridq",
      "shape": [
        3
      ],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Number referring to the frequency used in the calculation of the self energy.",
      "dtypeStr": "i",
      "name": "gw_frequency_number",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Values of the frequency used in the calculation of the self energy.",
      "dtypeStr": "f",
      "name": "gw_frequency_values",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "J"
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    },
    {
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      "description": "Weights of the frequency used in the calculation of the self energy.",
      "dtypeStr": "f",
      "name": "gw_frequency_weights",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Number of frequency points used in the calculation of the self energy.",
      "dtypeStr": "i",
      "name": "gw_number_of_frequencies",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Number of empty states used to compute the polarizability P",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "gw_polarizability_number_of_empty_states",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
      "dtypeStr": "C",
      "name": "gw_qp_equation_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Linearization prefactor",
      "dtypeStr": "f",
      "name": "gw_qp_linearization_prefactor",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
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    },
    {
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      "description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
      "dtypeStr": "C",
      "name": "gw_screened_coulomb_volume_average",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
      "dtypeStr": "C",
      "name": "gw_screened_Coulomb",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Models for the correlation self-energy analytical continuation: 'pade' -  Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' -  Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
      "dtypeStr": "C",
      "name": "gw_self_energy_c_analytical_continuation",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Number of empty states to be used to calculate the correlation self energy.",
      "dtypeStr": "i",
      "name": "gw_self_energy_c_number_of_empty_states",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Number of poles used in the analytical continuation.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "gw_self_energy_c_number_of_poles",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Diagonal matrix elements of the correlation self-energy",
      "dtypeStr": "f",
      "name": "gw_self_energy_c",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
      "dtypeStr": "C",
      "name": "gw_self_energy_singularity_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Diagonal matrix elements of the exchange self-energy",
      "dtypeStr": "f",
      "name": "gw_self_energy_x",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
      "dtypeStr": "C",
      "name": "gw_starting_point",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "GW methodology: exciting test variable",
      "dtypeStr": "C",
      "name": "gw_type_test",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006)  scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
      "dtypeStr": "C",
      "name": "gw_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Diagonal matrix elements of the exchange-correlation potential ",
      "dtypeStr": "f",
      "name": "gw_xc_potential",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    },
    {
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      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
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      "dtypeStr": "i",
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      "name": "interaction_atoms",
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      "shape": [
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        "number_of_interactions",
        "number_of_atoms_per_interaction"
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      ],
      "superNames": [
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        "section_interaction"
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      ]
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    },
    {
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      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
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      "dtypeStr": "C",
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      "name": "interaction_kind",
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      "shape": [],
      "superNames": [
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        "section_interaction"
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      ]
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    },
    {
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      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "interaction_parameters",
      "shape": [],
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      "superNames": [
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        "section_interaction"
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      ]
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    },
    {
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      "description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
      "dtypeStr": "r",
      "name": "mapping_section_method_basis_set_atom_centered",
      "referencedSections": [
        "section_method_atom_kind",
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_basis_sets_atom_centered",
        2
      ],
      "superNames": [
        "section_method_basis_set"
      ]
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    },
    {
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      "description": "Reference to a cell-associated basis set.",
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      "dtypeStr": "r",
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      "name": "mapping_section_method_basis_set_cell_associated",
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      "referencedSections": [
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        "section_basis_set_cell_dependent"
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      ],
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
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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 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).",
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      "dtypeStr": "C",
      "name": "method_basis_set_kind",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
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    },
    {
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      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
      "dtypeStr": "i",
      "name": "molecule_constraint_atoms",
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      "shape": [
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        "number_of_molecule_constraints",
        "number_of_atoms_per_molecule_constraint"
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      ],
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      "superNames": [
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        "section_molecule_constraint"
      ]
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    },
    {
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      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
      "dtypeStr": "C",
      "name": "molecule_constraint_kind",
      "shape": [],
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      "superNames": [
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        "section_molecule_constraint"
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      ]
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    },
    {
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      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "molecule_constraint_parameters",
      "shape": [],
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      "superNames": [
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        "section_molecule_constraint"
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      ]
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    },
    {
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      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
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      "dtypeStr": "i",
      "name": "molecule_interaction_atoms",
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      "shape": [
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        "number_of_molecule_interactions",
        "number_of_atoms_per_molecule_interaction"
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      ],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
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    },
    {
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      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
      "dtypeStr": "C",
      "name": "molecule_interaction_kind",
      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
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    },
    {
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      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
      "dtypeStr": "D",
      "name": "molecule_interaction_parameters",
      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
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    },
    {
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      "description": "Name of the molecule.",
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      "dtypeStr": "C",
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      "name": "molecule_type_name",
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      "shape": [],
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      "superNames": [
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        "section_molecule_type"
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      ]
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    },
    {
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      "description": "Number of atoms in this molecule.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_in_molecule",
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      "shape": [],
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      "superNames": [
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        "section_molecule_type"
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      ]
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    },
    {
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      "description": "Number of atoms involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_interaction",
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      "shape": [],
      "superNames": [
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        "section_interaction"
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      ]
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    },
    {
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      "description": "Number of atoms, in this molecule, involved in this constraint.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_constraint",
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      "shape": [],
      "superNames": [
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        "section_molecule_constraint"
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      ]
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    },
    {
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      "description": "Number of atoms, in this molecule, involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_interaction",
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      "shape": [],
      "superNames": [
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        "section_molecule_interaction"
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      ]
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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 wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_basis_sets_atom_centered",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
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    },
    {
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      "description": "Number of electrons in system",
      "dtypeStr": "f",
      "name": "number_of_electrons",
      "repeats": false,
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      "shape": [
        "number_of_spin_channels"
      ],
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      "superNames": [
        "configuration_core"
      ]
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    },
    {
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      "description": "Number of excited states.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_excited_states",
      "shape": [],
      "superNames": [
        "section_excited_states"
      ]
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    },
    {
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      "description": "Number of interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_interactions",
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      "shape": [],
      "superNames": [
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        "section_interaction"
      ]
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    },
    {
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      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_constraints",
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      "shape": [],
      "superNames": [
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        "section_molecule_constraint"
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      ]
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    },
    {
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      "description": "Number of bonded interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_interactions",
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      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
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    },
    {
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      "description": "number of soap coefficients",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_soap_coefficients",
      "shape": [],
      "superNames": [
        "section_soap_coefficients"
      ]
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    },
    {
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      "description": "Excited states oscillator strengths.",
      "dtypeStr": "f",
      "name": "oscillator_strengths",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "section_excited_states"
      ]
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    },
    {
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      "description": "The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
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      "kindStr": "type_section",
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      "name": "response_context",
      "superNames": []
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    },
    {
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      "description": "How many times this message was repeated",
      "dtypeStr": "i",
      "name": "response_message_count",
      "superNames": [
        "section_response_message"
      ]
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    },
    {
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      "description": "level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
      "dtypeStr": "i",
      "name": "response_message_level",
      "superNames": [
        "section_response_message"
      ]
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    },
    {
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      "description": "Message outputted by the program formatting the data in the current format",
      "dtypeStr": "C",
      "name": "response_message",
      "superNames": [
        "section_response_message"
      ]
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    },
    {
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      "description": "Section for DFT+U-settings of a single orbital",
      "kindStr": "type_section",
      "name": "section_dft_plus_u_orbital",
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Excited states properties.",
      "kindStr": "type_section",
      "name": "section_excited_states",
      "superNames": [
        "section_single_configuration_calculation"
      ]
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    },
    {
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      "description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
      "kindStr": "type_section",
      "name": "section_method_basis_set",
      "superNames": [
        "section_method"
      ]
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    },
    {
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      "description": "Section describing a constraint between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_constraint",
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      "superNames": [
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        "section_molecule_type",
        "settings_constraint"
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      ]
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    },
    {
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      "description": "Section describing a bonded interaction between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_interaction",
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      "superNames": [
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        "section_molecule_type",
        "settings_interaction"
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      ]
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    },
    {
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      "description": "Messages outputted by the program formatting the data in the current response",
      "kindStr": "type_section",
      "name": "section_response_message",
      "superNames": [
        "response_context"
      ]
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    },
    {
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      "description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
      "kindStr": "type_section",
      "name": "section_soap_coefficients",
      "superNames": [
        "section_soap"
      ]
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    },
    {
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      "description": "Stores a soap descriptor for this configuration.",
      "kindStr": "type_section",
      "name": "section_soap",
      "superNames": [
        "section_system"
      ]
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    },
    {
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      "description": "Parameters of an atom within a molecule.",
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      "kindStr": "type_abstract_document_content",
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      "name": "settings_atom_in_molecule",
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      "superNames": [
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        "section_molecule_type"
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      ]
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    },
    {
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      "description": "Some parameters that describe a constraint",
      "kindStr": "type_abstract_document_content",
      "name": "settings_constraint",
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      "superNames": []
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    },
    {
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      "description": "Some parameters that describe a bonded interaction.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_interaction",
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      "superNames": []
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    },
    {
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      "description": "A meta info whose corresponding data has been shortened",
      "dtypeStr": "C",
      "name": "shortened_meta_info",
      "repeats": true,
      "superNames": [
        "response_context"
      ]
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    },
    {
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      "description": "angular basis L",
      "dtypeStr": "i",
      "name": "soap_angular_basis_L",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
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    },
    {
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      "description": "angular basis type",
      "dtypeStr": "C",
      "name": "soap_angular_basis_type",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ],
      "values": {
        "spherical-harmonic": "Uses spherical harmonics for the angular basis"
      }
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    },
    {
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      "description": "Pair of atoms described in the current section",
      "dtypeStr": "C",
      "name": "soap_coefficients_atom_pair",
      "shape": [],
      "superNames": [
        "section_soap_coefficients"
      ]
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    },
    {
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      "description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
      "dtypeStr": "f",
      "name": "soap_coefficients",
      "shape": [
        "number_of_soap_coefficients"
      ],
      "superNames": [
        "section_soap_coefficients"
      ]
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    },
    {
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      "description": "kernel adaptor",
      "dtypeStr": "C",
      "name": "soap_kernel_adaptor",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ],
      "values": {
        "specific-unique-dmap": "..."
      }
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    },
    {
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      "derived": true,
      "description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
      "dtypeStr": "C",
      "name": "soap_parameters_gid",
      "shape": [],
      "superNames": [
        "section_soap"
      ]
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    },
    {
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      "description": "A soap parameter",
      "kindStr": "type_abstract_document_content",
      "name": "soap_parameter",
      "superNames": [
        "section_soap"
      ]
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    },
    {
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      "description": "radial basis integration steps",
      "dtypeStr": "i",
      "name": "soap_radial_basis_integration_steps",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
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    },
    {
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      "description": "radial basis mode",
      "dtypeStr": "C",
      "name": "soap_radial_basis_mode",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
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    },
    {
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      "description": "radial basis N",
      "dtypeStr": <