fhi_aims.nomadmetainfo.json 43.6 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "meta info used by the FHI aims parser, all names are expected to start with fhi_aims_",
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  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
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  "metaInfos": [ {
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      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_free_x",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_free_y",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_free_z",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_raw_x",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "N"
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_raw_y",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "N"
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_atom_forces_raw_z",
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      "repeats": true,
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "N"
    }, {
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      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_atom_projected_dos_file",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_atom_type_vdW",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_vdW_TS"
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      ]
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    }, {
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      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_band_k1",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_band_k2",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_band_k3",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_band_occupations_eigenvalue_string",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_band_segment",
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      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
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    }, {
      "description": "angular grids method (specifed or auto)",
      "dtypeStr": "C",
      "name": "x_fhi_aims_controlIn_angular_grids_method",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "cutoff for the dependent basis",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_basis_dep_cutoff",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_basis_func_l",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlIn_basis_func"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_basis_func_n",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlIn_basis_func"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_basis_func_radius",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlIn_basis_func"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_basis_func_type",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlIn_basis_func"
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      ]
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    }, {
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      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_charge",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "first parameter of cut\\_pot",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_cut_pot1",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "second parameter of cut\\_pot",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_cut_pot2",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "third parameter of cut\\_pot",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_cut_pot3",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
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      "description": "first parameter of division (position)",
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      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_division1",
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      "repeats": true,
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      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
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      "description": "second parameter of division (n points)",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_division2",
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      "repeats": true,
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      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_hse_omega",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method",
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        "settings_XC_functional"
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      ],
      "units": "m**-1"
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_hse_unit",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method",
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        "settings_XC_functional"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_hybrid_xc_coeff",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_k1",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_k2",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_k3",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_k_grid",
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      "repeats": false,
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      "shape": [
        3
      ],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "angular leven for the hartreee part",
      "dtypeStr": "i",
      "name": "x_fhi_aims_controlIn_l_hartree",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "mass of the nucleus in atomic mass units",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_mass",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_MD_time_step",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_run"
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      ],
      "units": "s"
    }, {
      "description": "Parameters of control.in belonging to section method.",
      "kindStr": "type_abstract_document_content",
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      "name": "x_fhi_aims_controlIn_method",
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      "superNames": [
        "section_method"
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      ]
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    }, {
      "description": "charge of the nucleus",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_nucleus",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_occupation_order",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_occupation_type",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_occupation_width",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "outer grid",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_outer_grid",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_override_relativity",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "settings_relativity",
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "first parameter of radial\\_base",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_radial_base1",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "second parameter of radial\\_base",
      "dtypeStr": "f",
      "name": "x_fhi_aims_controlIn_radial_base2",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
    }, {
      "description": "radial multiplier",
      "dtypeStr": "i",
      "name": "x_fhi_aims_controlIn_radial_multiplier",
      "superNames": [
        "x_fhi_aims_section_controlIn_basis_set"
      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_relativistic_threshold",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "settings_relativity",
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_relativistic",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "settings_relativity",
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
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      "description": "Parameters of control.in belonging to settings run.",
      "kindStr": "type_abstract_document_content",
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      "name": "x_fhi_aims_controlIn_run",
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      "superNames": [
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        "settings_run"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_sc_accuracy_eev",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_sc_accuracy_etot",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_sc_accuracy_forces",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_sc_accuracy_rho",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlIn_sc_accuracy_stress",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlIn_sc_iter_limit",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_species_name",
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlIn_basis_set"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_spin",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_verbatim_writeout",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlIn_xc",
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      "repeats": false,
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      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlIn_method",
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        "settings_XC_functional"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_band_segment_end1",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_band_segment_end2",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_band_segment_end3",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_band_segment_start1",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
    }, {
      "description": "-",
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      "name": "x_fhi_aims_controlInOut_band_segment_start2",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
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      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_band_segment_start3",
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      "repeats": false,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_controlInOut_method"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_basis_func_eff_charge",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlInOut_basis_func"
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      ]
    }, {
      "description": "-",
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      "name": "x_fhi_aims_controlInOut_basis_func_gauss_alpha",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlInOut_basis_func"
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      ],
      "units": "m**-2"
    }, {
      "description": "-",
      "dtypeStr": "i",
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      "name": "x_fhi_aims_controlInOut_basis_func_gauss_l",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlInOut_basis_func"
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      ]
    }, {
      "description": "-",
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      "name": "x_fhi_aims_controlInOut_basis_func_gauss_N",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlInOut_basis_func"
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      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
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      "name": "x_fhi_aims_controlInOut_basis_func_gauss_weight",
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      "repeats": true,
      "shape": [],
      "superNames": [
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        "x_fhi_aims_section_controlInOut_basis_func"
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      ]
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    }, {
      "description": "-",
      "dtypeStr": "C",
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      "name": "x_fhi_aims_controlInOut_basis_func_l",
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      "repeats": true,
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