elastic.meta_dictionary.json 16.4 KB
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{
  "metadict_name":"elastic",
  "metadict_description":[
    "meta info used by the elastic parser, all names are expected to start with ",
    "x_elastic"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"x_elastic_2nd_order_constants_compliance_matrix",
    "meta_type":"type-value",
    "meta_description":"Elastic compliance matrix in 1/GPa",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa_1"
  },{
    "meta_name":"x_elastic_2nd_order_constants_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "2nd order elastic constant (stiffness) matrix in ",
      "GPa"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_2nd_order_constants_notation_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "Symmetry of the second-order elastic constant matrix in Voigt ",
      "notation"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }]
  },{
    "meta_name":"x_elastic_3rd_order_constants_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "3rd order elastic constant (stiffness) matrix in ",
      "GPa"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_calculation_method",
    "meta_type":"type-value",
    "meta_description":"Method of calculation",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_code",
    "meta_type":"type-value",
    "meta_description":[
      "Code used for the calculation of the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_deformation_types",
    "meta_type":"type-value",
    "meta_description":"deformation types",
    "meta_parent_section":"section_method",
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_fixed":6
    }]
  },{
    "meta_name":"x_elastic_eigenvalues",
    "meta_type":"type-value",
    "meta_description":"Eigemvalues of the stiffness matrix",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_elastic_constant_order",
    "meta_type":"type-value",
    "meta_description":"Order of the elastic constant",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_fitting_parameters_eta",
    "meta_type":"type-value",
    "meta_description":[
      "eta values used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"x_elastic_section_fitting_parameters",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    }]
  },{
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    "meta_name":"x_elastic_fitting_parameters_polinomial_order",
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    "meta_type":"type-value",
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    "meta_deprecated":true,
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    "meta_description":[
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      "polynomial order used to fit the Energy vs. volume curve and to calculate the ",
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      "elastic constants"],
    "meta_parent_section":"x_elastic_section_fitting_parameters",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    }]
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  },{
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    "meta_name":"x_elastic_fitting_parameters_polynomial_order",
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    "meta_type":"type-value",
    "meta_description":[
      "polynomial order used to fit the Energy vs. volume curve and to calculate the ",
      "elastic constants"],
    "meta_parent_section":"x_elastic_section_fitting_parameters",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    }]
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  },{
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    "meta_name":"x_elastic_hill_bulk_modulus",
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    "meta_type":"type-value",
    "meta_description":"Hill bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_hill_poisson_ratio",
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    "meta_type":"type-value",
    "meta_description":"Hill Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
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    "meta_name":"x_elastic_hill_shear_modulus",
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    "meta_type":"type-value",
    "meta_description":"Hill shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_hill_young_modulus",
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    "meta_type":"type-value",
    "meta_description":"Hill Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_max_lagrangian_strain",
    "meta_type":"type-value",
    "meta_description":[
      "Maximum lagrangian strain used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_number_of_deformations",
    "meta_type":"type-value",
    "meta_description":[
      "number of deformed structures equally spaced in strain, which are generated ",
      "between the maximum negative strain and the maximum positive ",
      "one"],
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_number_of_distorted_structures",
    "meta_type":"type-value",
    "meta_description":[
      "Number of distorted structures used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
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    "meta_name":"x_elastic_reuss_bulk_modulus",
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    "meta_type":"type-value",
    "meta_description":"Reuss bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_reuss_poisson_ratio",
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    "meta_type":"type-value",
    "meta_description":"Reuss Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
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    "meta_name":"x_elastic_reuss_shear_modulus",
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    "meta_type":"type-value",
    "meta_description":"Reuss shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_reuss_young_modulus",
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    "meta_type":"type-value",
    "meta_description":"Reuss Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_section_fitting_parameters",
    "meta_type":"type-section",
    "meta_description":[
      "section collecting the fitting parameters used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_elastic_section_strain_diagrams",
    "meta_type":"type-section",
    "meta_description":[
      "section collecting the data of the strain ",
      "diagrams"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_elastic_space_group_number",
    "meta_type":"type-value",
    "meta_description":"Space-group number of the system",
    "meta_parent_section":"section_system",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_strain_diagram_eta_values",
    "meta_type":"type-value",
    "meta_description":"eta values used the strain diagrams",
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_symbolic":"x_elastic_strain_diagram_number_of_eta"
    }]
  },{
    "meta_name":"x_elastic_strain_diagram_number_of_eta",
    "meta_type":"type-value",
    "meta_description":[
      "Number of strain values used in the strain ",
      "diagram"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
  },{
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    "meta_name":"x_elastic_strain_diagram_polinomial_fit_order",
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    "meta_type":"type-value",
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    "meta_deprecated":true,
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    "meta_description":"Order of the polynomial fit",
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    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
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  },{
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    "meta_name":"x_elastic_strain_diagram_polynomial_fit_order",
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    "meta_type":"type-value",
    "meta_description":"Order of the polynomial fit",
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
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  },{
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    "meta_name":"x_elastic_strain_diagram_stress_voigt_component",
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    "meta_type":"type-value",
    "meta_description":[
      "Voigt component of the deformation for the stress ",
      "approach"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_strain_diagram_type",
    "meta_type":"type-value",
    "meta_description":[
      "Kind of strain diagram. Possible values are: energy; Lagrangian-stress; ",
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      "Physical-stress; cross-validation (cross-validation error); d2e (second ",
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      "derivative of the energy with respect to the strain); dtn (first derivative of ",
      "the stress with respect to the strain)"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_strain_diagram_values",
    "meta_type":"type-value",
    "meta_description":[
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      "Values of the energy(units:J)/d2e(units:Pa)/cross-validation (depending on the ",
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      "value of x_elastic_strain_diagram_type)"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_symbolic":"x_elastic_strain_diagram_number_of_eta"
    }]
  },{
    "meta_name":"x_elastic_unit_cell_volume",
    "meta_type":"type-value",
    "meta_description":"Volume of the equilibrium unit cell",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
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    "meta_name":"x_elastic_voigt_bulk_modulus",
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    "meta_type":"type-value",
    "meta_description":"Voigt bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_voigt_poisson_ratio",
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    "meta_type":"type-value",
    "meta_description":"Voigt Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
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    "meta_name":"x_elastic_voigt_shear_modulus",
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    "meta_type":"type-value",
    "meta_description":"Voigt shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
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    "meta_name":"x_elastic_voigt_young_modulus",
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    "meta_type":"type-value",
    "meta_description":"Voigt Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_alfa",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - alfa",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_beta",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - beta",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_gamma",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - gamma",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_atom_name",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: name of atom, labelling non-equvalent ",
      "atoms"],
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_atom_pos_x",
    "meta_type":"type-value",
    "meta_description":"wien2k: position of atom x in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_atom_pos_y",
    "meta_type":"type-value",
    "meta_description":"wien2k: position of atom y in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
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    "meta_name":"x_elastic_wien2k_atom_pos_z",
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    "meta_description":"wien2k: position of atom z  in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
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    "meta_name":"x_elastic_wien2k_atomic_number_z",
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    "meta_type":"type-value",
    "meta_description":"wien2k: atomic number Z",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
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    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_calc_mode",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: relativistic or nonrelativistic calculation ",
      "mode"],
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_wien2k_nonequiv_atoms",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: number of inequivalent atoms in the unit ",
      "cell"],
    "meta_parent_section":"section_system",
    "meta_data_type":"int"
  },{
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    "meta_name":"x_elastic_wien2k_npt",
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    "meta_type":"type-value",
    "meta_description":"wien2k: number of radial mesh points",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"int",
    "meta_repeats":true
  },{
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    "meta_name":"x_elastic_wien2k_r0",
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    "meta_type":"type-value",
    "meta_description":"wien2k: first radial mesh point",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_elastic_wien2k_rmt",
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    "meta_type":"type-value",
    "meta_description":[
      "wien2k: atomic sphere radius (muffin-tin ",
      "radius)"],
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_section_equiv_atoms",
    "meta_type":"type-section",
    "meta_description":[
      "section containing a class of wien2k equivalent ",
      "atoms"],
    "meta_parent_section":"section_system",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
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    "meta_name":"x_elastic_wien2k_system_namein",
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    "meta_type":"type-value",
    "meta_description":[
      "wien2k: user given name for this system given in the struct ",
      "file"],
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_a",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - a",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_b",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - b",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_c",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - c",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
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}