elastic.nomadmetainfo.json 9.35 KB
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{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the elastic parser, all names are expected to start with x_elastic",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "Order of the elastic constant",
      "dtypeStr": "i",
      "name": "x_elastic_elastic_constant_order",
      "shape": [],
      "superNames": [
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        "section_method" ]
    }, {
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      "description": "section collecting the data of the strain diagrams",
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      "kindStr": "type_section",
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      "name": "x_elastic_section_strain_diagrams",
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      "superNames": [
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        "section_single_configuration_calculation"
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      ]
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    }, {
      "description": "section collecting the fitting parameters used to calculate the elastic constants",
      "kindStr": "type_section",
      "name": "x_elastic_section_fitting_parameters",
      "superNames": [
        "section_method"
      ]
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    }, {
      "description": "number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
      "dtypeStr": "i",
      "name": "x_elastic_number_of_deformations",
      "shape": [],
      "superNames": [
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        "section_method" ]
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    }, {
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      "description": "Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the value of x_elastic_strain_diagram_type)",
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      "dtypeStr": "f",
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      "name": "x_elastic_strain_diagram_values",
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      "shape": [
        "x_elastic_number_of_deformations",
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        "x_elastic_strain_diagram_number_of_eta"
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      ],
      "superNames": [
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        "x_elastic_section_strain_diagrams" ]
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    }, {
      "description": "eta values used to calculate the elastic constants",
      "dtypeStr": "f",
      "name": "x_elastic_fitting_parameters_eta",
      "shape": ["x_elastic_number_of_deformations"],
      "superNames": [
        "x_elastic_section_fitting_parameters" ]
    }, {
      "description": "polinomial order used to fit the Energy vs. volume curve and to calculate the elastic constants",
      "dtypeStr": "i",
      "name": "x_elastic_fitting_parameters_polinomial_order",
      "shape": ["x_elastic_number_of_deformations"],
      "superNames": [
        "x_elastic_section_fitting_parameters" ]
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    }, {
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      "description": "eta values used the strain diagrams",
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      "dtypeStr": "f",
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      "name": "x_elastic_strain_diagram_eta_values",
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      "shape": [
        "x_elastic_number_of_deformations",
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        "x_elastic_strain_diagram_number_of_eta"
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      ],
      "superNames": [
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        "x_elastic_section_strain_diagrams" ]
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    }, {
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      "description": "Number of strain values used in the strain diagram",
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      "dtypeStr": "i",
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      "name": "x_elastic_strain_diagram_number_of_eta",
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      "shape": [],
      "superNames": [
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        "x_elastic_section_strain_diagrams" ]
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    }, {
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      "description": "Kind of strain diagram. Possible values are: energy; Lagrangian-stress; Physical-stress; cross-validation (cross-validation error); d2E (second derivative of the energy with respect to the strain); dtn (first derivative of the stress with respect to the strain)",
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      "dtypeStr": "C",
      "name": "x_elastic_strain_diagram_type",
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      "shape": [],
      "superNames": [
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        "x_elastic_section_strain_diagrams" ]
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    }, {
      "description": "Voigt component of the deformation for the stress approach",
      "dtypeStr": "i",
      "name": "x_elastic_strain_diagram_stress_Voigt_component",
      "shape": [],
      "superNames": [
        "x_elastic_section_strain_diagrams" ]
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    }, {
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      "description": "Order of the polinomial fit",
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      "dtypeStr": "i",
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      "name": "x_elastic_strain_diagram_polinomial_fit_order",
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      "shape": [],
      "superNames": [
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        "x_elastic_section_strain_diagrams" ]
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    }, {
      "description": "Symmetry of the second-order elastic constant matrix in Voigt notation",
      "dtypeStr": "C",
      "name": "x_elastic_2nd_order_constants_notation_matrix",
      "shape": [6,6],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
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      "description": "2nd order elastic constant (stiffness) matrix in GPa",
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      "dtypeStr": "f",
      "name": "x_elastic_2nd_order_constants_matrix",
      "shape": [6,6],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    },  {
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      "description": "3rd order elastic constant (stiffness) matrix in GPa",
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      "dtypeStr": "f",
      "name": "x_elastic_3rd_order_constants_matrix",
      "shape": [6,6,6],
      "superNames": [
        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    },{
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      "description": "Elastic compliance matrix in 1/GPa",
      "dtypeStr": "f",
      "name": "x_elastic_2nd_order_constants_compliance_matrix",
      "shape": [6,6],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa_1"
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    }, {
      "description": "Voigt bulk modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Voigt_bulk_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Voigt shear modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Voigt_shear_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Reuss bulk modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Reuss_bulk_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Reuss shear modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Reuss_shear_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Hill bulk modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Hill_bulk_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Hill shear modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Hill_shear_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Voigt Young modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Voigt_Young_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Voigt Poisson ratio",
      "dtypeStr": "f",
      "name": "x_elastic_Voigt_Poisson_ratio",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Reuss Young modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Reuss_Young_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Reuss Poisson ratio",
      "dtypeStr": "f",
      "name": "x_elastic_Reuss_Poisson_ratio",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Hill Young modulus",
      "dtypeStr": "f",
      "name": "x_elastic_Hill_Young_modulus",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "Hill Poisson ratio",
      "dtypeStr": "f",
      "name": "x_elastic_Hill_Poisson_ratio",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Eigemvalues of the stiffness matrix",
      "dtypeStr": "f",
      "name": "x_elastic_eigenvalues",
      "shape": [6],
      "superNames": [
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        "section_single_configuration_calculation" ],
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      "units": "Pa"
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    }, {
      "description": "deformation types",
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      "dtypeStr": "C",
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      "name": "x_elastic_deformation_types",
      "shape": [
        "x_elastic_number_of_deformations",6],
      "superNames": [
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        "section_method" ]
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    }, {
      "description": "Method of calculation",
      "dtypeStr": "C",
      "name": "x_elastic_calculation_method",
      "shape": [],
      "superNames": [
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        "section_method" ]
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    }, {
      "description": "Code used for the calculation of the elastic constants",
      "dtypeStr": "C",
      "name": "x_elastic_code",
      "shape": [],
      "superNames": [
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        "section_method" ]
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    }, {
      "description": "Space-group number of the system",
      "dtypeStr": "i",
      "name": "x_elastic_space_group_number",
      "shape": [],
      "superNames": [
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        "section_system" ]
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    }, {
      "description": "Volume of the equilibrium unit cell",
      "dtypeStr": "f",
      "name": "x_elastic_unit_cell_volume",
      "shape": [],
      "superNames": [
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        "section_system" ]
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    }, {
      "description": "Maximum lagrangian strain used to calculate the elastic constants",
      "dtypeStr": "f",
      "name": "x_elastic_max_lagrangian_strain",
      "shape": [],
      "superNames": [
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        "section_method" ]
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    }, {
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      "description": "Number of distorted structures used to calculate the elastic constants",
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      "dtypeStr": "i",
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      "name": "x_elastic_number_of_distorted_structures",
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      "shape": [],
      "superNames": [
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        "section_method" ]
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   }]
}