castep.nomadmetainfo.json 46.7 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "meta info used by the EP parser, all names are expected to start with castep_",
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  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
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  "metaInfos": [ {
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      "description": "Forces on the atoms 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 in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
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      "name": "x_castep_atom_forces",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_run"
      ]
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    }, {
      "description": "Net charge of system",
      "dtypeStr": "f",
      "name": "x_castep_net_charge",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Number of bands",
      "dtypeStr": "i",
      "name": "x_castep_number_of_bands",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Number of electrons",
      "dtypeStr": "f",
      "name": "x_castep_number_of_electrons",
      "shape": [],
      "superNames": [
        "section_system"
      ]  
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    }, {
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      "description": "Storing atomic positions in fractional coordinates",
      "dtypeStr": "f",
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      "name": "x_castep_atom_positions",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
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        "section_system"
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      ]
    }, {
      "description": "cutoff at iteration 0 of geometry optimisation",
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      "dtypeStr": "C",
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      "name": "x_castep_basis_set_planewave_cutoff_iteration_0",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Temporary storing plane wave cutoff as string",
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      "dtypeStr": "C",
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      "name": "x_castep_basis_set_planewave_cutoff",
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      "shape": [],
      "superNames": [
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        "section_basis_set_cell_dependent"
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      ]
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    }, {
      "description": "size of standard grid (eV)",
      "dtypeStr": "f",
      "name": "x_castep_size_std_grid",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "sise of fine grid (1/A)",
      "dtypeStr": "f",
      "name": "x_castep_size_fine_grid",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
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    }, {
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      "description": "castep_calculation_time",
      "dtypeStr": "f",
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      "name": "x_castep_calculation_time",
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      "shape": [],
      "superNames": [
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        "x_castep_section_time"
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      ]
    }, {
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      "description": "Simulation cell angle alpha",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_alpha_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
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      "description": "Simulation cell angle alpha",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_alpha",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "Simulation cell angle beta",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_beta_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
      "description": "Simulation cell angle beta",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_beta",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "Simulation cell angle gamma",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_gamma_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
      "description": "Simulation cell angle gamma",
      "dtypeStr": "f",
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      "name": "x_castep_cell_angle_gamma",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "a unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_a_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
      "description": "a unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_a",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "b unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_b_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
      "description": "b unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_b",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "c unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_c_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions_optim"
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      ]
    }, {
      "description": "c unit cell edge length",
      "dtypeStr": "f",
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      "name": "x_castep_cell_length_c",
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      "shape": [],
      "superNames": [
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        "x_castep_section_atom_positions"
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      ]
    }, {
      "description": "Temporay storage for cell vectors",
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      "dtypeStr": "C",
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      "name": "x_castep_cell_vector_optim",
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      "shape": [],
      "superNames": [
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        "x_castep_section_cell_optim"
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      ]
    }, {
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      "description": "Temporay storage for cell vectors",
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      "dtypeStr": "C",
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      "name": "x_castep_cell_vector",
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      "shape": [],
      "superNames": [
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        "x_castep_section_cell"
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      ]
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    }, {
      "description": "CASTEP_cell_volume",
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      "dtypeStr": "f",
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      "name": "x_castep_cell_volume",
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      "shape": [],
      "superNames": [
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        "section_system"
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      ]
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    }, {
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      "description": "Compiler name",
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      "dtypeStr": "C",
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      "name": "x_castep_compiler",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Fundamental constant data source",
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      "dtypeStr": "C",
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      "name": "x_castep_constants_reference",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
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    }, {
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      "description": "CASTEP_Enthalpy",
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      "dtypeStr": "C",
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      "name": "x_castep_enthalpy",
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      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation"
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      ]
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      }, {
       "description": "md_forces",
      "dtypeStr": "f",
      "name": "x_castep_improved_energy_total",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]       
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     }, {
      "description": "CASTEP_store_t_md_frame",
      "dtypeStr": "f",
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      "name": "x_castep_frame_time",
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      "shape": [],
      "superNames": [
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       "x_castep_section_SCF_iteration_frame"
      ]
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    }, {
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      "description": "CASTEP_store_t_md_frame",
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      "dtypeStr": "f",
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      "name": "x_castep_frame_time_0",
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      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
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      ]
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    }, {
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      "description": "fft library name",
      "dtypeStr": "C",
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      "name": "x_castep_fft_library",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]
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    }, {
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      "description": "castep_finalisation_time",
      "dtypeStr": "f",
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      "name": "x_castep_finalisation_time",
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      "shape": [],
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      "superNames": [
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        "x_castep_section_time"
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      ]
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    }, {
      "description": "XC functional+weight in CASTEP convention",
      "dtypeStr": "C",
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      "name": "x_castep_functional_and_weight",
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      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
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      "description": "XC functional in CASTEP convention",
      "dtypeStr": "C",
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      "name": "x_castep_functional_name",
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      "shape": [],
      "superNames": [
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        "x_castep_section_functionals"
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      ]
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    }, {
      "description": "XC functional definition in CASTEP convention",
      "dtypeStr": "C",
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      "name": "x_castep_functional_type",
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      "shape": [],
      "superNames": [
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        "x_castep_section_functional_definition"
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      ]
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    }, {
      "description": "XC functional weight in CASTEP convention",
      "dtypeStr": "C",
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      "name": "x_castep_functional_weight",
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      "shape": [],
      "superNames": [
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        "x_castep_section_functional_definition"
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      ]
    }, {
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      "description": "CASTEP_geom_converged",
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      "dtypeStr": "C",
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      "name": "x_castep_geom_converged",
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      "shape": [],
      "superNames": [
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        "section_run"
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      ]  
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    }, {
      "description": "Index for number of iterations in geometry optimisation",
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      "dtypeStr": "f",
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      "name": "x_castep_geom_iteration_index",
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      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation"
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      ]
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    }, {
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      "description": "Determines optimisation method used",
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      "dtypeStr": "C",
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      "name": "x_castep_geometry_optim_method",
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      "shape": [],
      "superNames": [
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        "x_castep_section_geom_optimisation_method"
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      ]
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     }, {
      "description": "tolerance for stress components in geometry optimisation (GPa)",
      "dtypeStr": "f",
      "name": "x_castep_geometry_stress_com_tolerance",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]  
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    }, {
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      "description": "x_castep_Initialisation_time",
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      "dtypeStr": "f",
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      "name": "x_castep_initialisation_time",
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      "shape": [],
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      "superNames": [
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        "x_castep_section_time"
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      ]
    }, {
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      "description": "-",
      "dtypeStr": "f",
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      "name": "x_castep_k_path",
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      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Maths library name",
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      "dtypeStr": "C",
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      "name": "x_castep_maths_library",
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      "shape": [],
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      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Temporary storing atomic positions",
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      "dtypeStr": "C",
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      "name": "x_castep_optimised_atom_labels",
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      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Storing atomic optimised positions in fractional coordinates",
      "dtypeStr": "f",
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      "name": "x_castep_optimised_atom_positions",
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      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "cell vector velocities",
      "dtypeStr": "f",
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      "name": "x_castep_velocities_cell_vector",
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      "shape": [
        3,
        3
      ],
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      "superNames": [
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        "section_system"
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      ]
    }, {
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      "description": "Compilation date (string)",
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      "dtypeStr": "C",
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      "name": "x_castep_program_compilation_date",
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      "shape": [],
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      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Compilation time (string)",
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      "dtypeStr": "C",
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      "name": "x_castep_program_compilation_time",
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      "shape": [],
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      "superNames": [
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        "section_run"
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      ]
    }, {
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      "description": "Run execution date (string)",
      "dtypeStr": "C",
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      "name": "x_castep_program_execution_date",
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      "shape": [],
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      "superNames": [
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        "section_run"
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      ]
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    }, {
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      "description": "Run execution start time (string)",
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      "dtypeStr": "C",
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      "name": "x_castep_program_execution_time",
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      "shape": [],
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      "superNames": [
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        "section_run"
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      ]
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    }, {
      "description": "Energy Threshold store ",
      "dtypeStr": "f",
      "name": "x_castep_energy_threshold_store",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]
    }, {
      "description": "Number of maximum iterations steps store",
      "dtypeStr": "f",
      "name": "x_castep_max_iter_store",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
    }, {
      "description": "Smearing kind",
      "dtypeStr": "C",
      "name": "x_castep_smearing_kind",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
    }, {
      "description": "Smearing width",
      "dtypeStr": "f",
      "name": "x_castep_smearing_width",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
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    }, {
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      "description": "Relativity treatment in CASTEP convention",
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      "dtypeStr": "C",
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      "name": "x_castep_relativity_treatment_scf",
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      "shape": [],
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      "superNames": [
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        "x_castep_section_relativity_treatment"
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      ]
    }, {
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       "description": "Phonon calculation method",
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      "dtypeStr": "C",
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      "name": "x_castep_phonon_method",
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      "shape": [],
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      "superNames": [
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        "x_castep_section_phonons"
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      ]
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    }, {
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       "description": "Phonon DFPT solver method",
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      "dtypeStr": "C",
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      "name": "x_castep_DFPT_solver_method",
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      "shape": [],
      "superNames": [
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        "x_castep_section_phonons"
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      ]   
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    }, {
       "description": "Phonon calculation tolerance (eV/A**2)",
      "dtypeStr": "f",
      "name": "x_castep_phonon_tolerance",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
    }, {
       "description": "Phonon calculation cycles",
      "dtypeStr": "f",
      "name": "x_castep_phonon_cycles",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
    }, {
       "description": "Phonon band convergence tolerance window",
      "dtypeStr": "f",
      "name": "x_castep_band_tolerance",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
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    }, {
       "description": "Vibration Frequenices (cm-1)",
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      "dtypeStr": "f",
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      "name": "x_castep_vibrationl_frequencies",
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      "shape": ["len(self.nr_iter)"],
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      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
    }, {
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       "description": "Vibration Frequenices (cm-1)",
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      "dtypeStr": "C",
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      "name": "x_castep_vibrationl_frequencies_store",
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      "shape": [],
      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
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    }, {
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       "description": "Irreducible representation in the Point Group",
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      "dtypeStr": "C",
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      "name": "x_castep_ir_store",
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      "shape": [],
      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
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    }, {
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       "description": "Irreducible representation in the Point Group",
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      "dtypeStr": "C",
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      "name": "x_castep_ir",
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      "shape": ["len(self.nr_iter)"],
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      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
    }, {
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       "description": "Raman activity (A**4/amu)",
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      "dtypeStr": "f",
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      "name": "x_castep_raman_activity",
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      "shape": ["len(self.nr_iter)"],
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      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
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    }, {
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       "description": "Raman activity (A**4/amu)",
      "dtypeStr": "C",
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      "name": "x_castep_raman_active",
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      "shape": [],
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      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
    }, {
       "description": "Number of iterations in phonons",
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      "dtypeStr": "i",
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      "name": "x_castep_n_iterations_phonons",
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      "shape": [],
      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]
    }, {
       "description": "Raman activity (A**4/amu)",
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      "dtypeStr": "C",
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      "name": "x_castep_raman_activity_store",
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      "shape": [],
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      ]
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    }, {
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       "description": "IR intensities (D/A)**2/amu",
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      "dtypeStr": "f",
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      "name": "x_castep_ir_intensity",
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      "shape": ["len(self.nr_iter)"],
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      "superNames": [
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        "x_castep_section_vibrational_frequencies"
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      ]        
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       "description": "IR intensities (D/A)**2/amu",
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      "name": "x_castep_ir_intensity_store",
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      "shape": [],
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        "x_castep_section_vibrational_frequencies"
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      ]      
     }, {
       "description": "Point group of the crystal (Schoenflies notation)",
      "dtypeStr": "C",
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      "name": "x_castep_crystal_point_group",
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      "shape": [],
      "superNames": [
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       "description": "Point space of the crystal",
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      "name": "x_castep_space_group",
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      "shape": [],
      "superNames": [
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    }, {
       "description": "Mulliken_atom_index",
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      "name": "x_castep_mulliken_atom_index",
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      "shape": [],
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      ]   
    }, {
       "description": "Mulliken_atom kind",
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      "name": "x_castep_mulliken_atom",
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      "shape": [],
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      ]   
    }, {
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       "description": "Mulliken_contributions",
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      "dtypeStr": "C",
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      "name": "x_castep_orbital_contributions",
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      "shape": [],
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      "superNames": [
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      ]     
    }, {
       "description": "Mulliken_contribution_orbital s",
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      "dtypeStr": "f",
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      "name": "x_castep_orbital_s",
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      "shape": ["number_of_atoms"],
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      "superNames": [
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      ]     
    }, {
       "description": "Mulliken_contribution_orbital p",
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      "dtypeStr": "f",
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      "name": "x_castep_orbital_p",
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      "shape": ["number_of_atoms"],
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      "superNames": [
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    }, {
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       "description": "Mulliken_contribution_orbital d",
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      "dtypeStr": "f",
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      "name": "x_castep_orbital_d",
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      "shape": ["number_of_atoms"],
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      "superNames": [
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    }, {
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       "description": "Mulliken_contribution_orbital f",
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      "dtypeStr": "f",
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      "name": "x_castep_orbital_f",
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      "shape": ["number_of_atoms"],
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    }, {
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       "description": "Mulliken_total_contribution",
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      "name": "x_castep_total_orbital",
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      "shape": ["number_of_atoms"],
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    }, {
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       "description": "Mulliken_charges",
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      "dtypeStr": "C",
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      "name": "x_castep_mulliken_charge_store",
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      "shape": [],
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      "superNames": [
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       "description": "Mulliken_charges",
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      "dtypeStr": "f",
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      "name": "x_castep_mulliken_charge",
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      "shape": ["number_of_atoms"],
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      "superNames": [
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      ]         
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    }, {
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       "description": "md_energy_components",
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      "dtypeStr": "C",
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      "name": "x_castep_md_energies",
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      "superNames": [
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        "x_castep_section_md"
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      ]         
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    }, {
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       "description": "ts_energy_components_ts_store",
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      "dtypeStr": "f",
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      "name": "x_castep_ts_energy",
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       "description": "ts_energy_components_ts",
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       "description": "ts_energy_components_pro",
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      "dtypeStr": "f",
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      "dtypeStr": "f",
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       "description": "ts_energy_final",
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      "dtypeStr": "f",
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       "description": "ts_energy_prod",
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      "dtypeStr": "f",
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       "description": "ts_forces_final",
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      "dtypeStr": "C",
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    }, {
       "description": "ts_energy_forces_pro",
      "dtypeStr": "f",
      "name": "x_castep_ts_forces_product",
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      "description": "ts_energy_positions_final",
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      "dtypeStr": "C",
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       "description": "ts_energy_positions_pro_store",
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       "description": "md_temp(K)",
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      "dtypeStr": "f",
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      "name": "x_castep_md_temperature",
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       "description": "md_pressure",