elastic.nomadmetainfo.json 14.2 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" ]
    }, {
      "description": "contains the values computed during a calculation performed on a given configuration of the system",
      "kindStr": "type_section",
      "name": "x_elastic_section_single_configuration_calculation",
      "superNames": [
        "section_run"
      ]
    }, {
      "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_single_configuration_calculation" ]
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    }, {
      "description": "Values of the strain for which the energy is calculated",
      "dtypeStr": "f",
      "name": "x_elastic_energy_strain_eta_values",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_number_of_distorted_structures"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "energy values as a function of the strain",
      "dtypeStr": "f",
      "name": "x_elastic_energy_strain_energy_values",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_number_of_distorted_structures"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_d2E_values_2nd",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_2nd"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_d2E_values_4th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_4th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_d2E_values_6th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_6th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_eta_values_2nd",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_2nd"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_eta_values_4th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_4th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_d2E_eta_values_6th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_d2E_number_of_eta_polinomial_6th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Cross-validation error for the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_cross_values_2nd",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_2nd"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Cross-validation error for the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_cross_values_4th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_4th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Cross-validation error for the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_cross_values_6th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_6th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values for the cross-validation error of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_eta_values_2nd",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_2nd"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values for the cross-validation error of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_eta_values_4th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_4th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Strain values for the cross-validation error of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "f",
      "name": "x_elastic_cross_eta_values_6th",
      "shape": [
        "x_elastic_number_of_deformations",
        "x_elastic_cross_number_of_eta_polinomial_6th"
      ],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_d2E_number_of_eta_polinomial_6th",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_d2E_number_of_eta_polinomial_4th",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_d2E_number_of_eta_polinomial_2nd",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the cross validation of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_cross_number_of_eta_polinomial_6th",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the cross validation of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_cross_number_of_eta_polinomial_4th",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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    }, {
      "description": "Number of strain values used for the cross validation of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
      "dtypeStr": "i",
      "name": "x_elastic_cross_number_of_eta_polinomial_2nd",
      "shape": [],
      "superNames": [
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        "section_single_configuration_calculation" ]
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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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    }, {
      "description": "Elastic constant (stiffness) matrix in GPa",
      "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": "G-Pa"
    }, {
      "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": "G-Pa_1"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "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": "G-Pa"
    }, {
      "description": "deformation types",
      "dtypeStr": "f",
      "name": "x_elastic_deformation_types",
      "shape": [
        "x_elastic_number_of_deformations",6],
      "superNames": [
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        "section_single_configuration_calculation" ]
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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_method" ]
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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_method" ]
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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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   }]
}