{ "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": [ "section_method" ] }, { "description": "section collecting the data of the strain diagrams", "kindStr": "type_section", "name": "x_elastic_section_strain_diagrams", "superNames": [ "section_single_configuration_calculation" ] }, { "description": "section collecting the fitting parameters used to calculate the elastic constants", "kindStr": "type_section", "name": "x_elastic_section_fitting_parameters", "superNames": [ "section_method" ] }, { "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": [ "section_method" ] }, { "description": "Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the value of x_elastic_strain_diagram_type)", "dtypeStr": "f", "name": "x_elastic_strain_diagram_values", "shape": [ "x_elastic_number_of_deformations", "x_elastic_strain_diagram_number_of_eta" ], "superNames": [ "x_elastic_section_strain_diagrams" ] }, { "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" ] }, { "description": "eta values used the strain diagrams", "dtypeStr": "f", "name": "x_elastic_strain_diagram_eta_values", "shape": [ "x_elastic_number_of_deformations", "x_elastic_strain_diagram_number_of_eta" ], "superNames": [ "x_elastic_section_strain_diagrams" ] }, { "description": "Number of strain values used in the strain diagram", "dtypeStr": "i", "name": "x_elastic_strain_diagram_number_of_eta", "shape": [], "superNames": [ "x_elastic_section_strain_diagrams" ] }, { "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)", "dtypeStr": "C", "name": "x_elastic_strain_diagram_type", "shape": [], "superNames": [ "x_elastic_section_strain_diagrams" ] }, { "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" ] }, { "description": "Order of the polinomial fit", "dtypeStr": "i", "name": "x_elastic_strain_diagram_polinomial_fit_order", "shape": [], "superNames": [ "x_elastic_section_strain_diagrams" ] }, { "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": [ "section_single_configuration_calculation" ] }, { "description": "2nd order elastic constant (stiffness) matrix in GPa", "dtypeStr": "f", "name": "x_elastic_2nd_order_constants_matrix", "shape": [6,6], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "3rd order elastic constant (stiffness) matrix in GPa", "dtypeStr": "f", "name": "x_elastic_3rd_order_constants_matrix", "shape": [6,6,6], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" },{ "description": "Elastic compliance matrix in 1/GPa", "dtypeStr": "f", "name": "x_elastic_2nd_order_constants_compliance_matrix", "shape": [6,6], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa_1" }, { "description": "Voigt bulk modulus", "dtypeStr": "f", "name": "x_elastic_Voigt_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Voigt shear modulus", "dtypeStr": "f", "name": "x_elastic_Voigt_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Reuss bulk modulus", "dtypeStr": "f", "name": "x_elastic_Reuss_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Reuss shear modulus", "dtypeStr": "f", "name": "x_elastic_Reuss_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Hill bulk modulus", "dtypeStr": "f", "name": "x_elastic_Hill_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Hill shear modulus", "dtypeStr": "f", "name": "x_elastic_Hill_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Voigt Young modulus", "dtypeStr": "f", "name": "x_elastic_Voigt_Young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Voigt Poisson ratio", "dtypeStr": "f", "name": "x_elastic_Voigt_Poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { "description": "Reuss Young modulus", "dtypeStr": "f", "name": "x_elastic_Reuss_Young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Reuss Poisson ratio", "dtypeStr": "f", "name": "x_elastic_Reuss_Poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { "description": "Hill Young modulus", "dtypeStr": "f", "name": "x_elastic_Hill_Young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "Hill Poisson ratio", "dtypeStr": "f", "name": "x_elastic_Hill_Poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { "description": "Eigemvalues of the stiffness matrix", "dtypeStr": "f", "name": "x_elastic_eigenvalues", "shape": [6], "superNames": [ "section_single_configuration_calculation" ], "units": "Pa" }, { "description": "deformation types", "dtypeStr": "C", "name": "x_elastic_deformation_types", "shape": [ "x_elastic_number_of_deformations",6], "superNames": [ "section_method" ] }, { "description": "Method of calculation", "dtypeStr": "C", "name": "x_elastic_calculation_method", "shape": [], "superNames": [ "section_method" ] }, { "description": "Code used for the calculation of the elastic constants", "dtypeStr": "C", "name": "x_elastic_code", "shape": [], "superNames": [ "section_method" ] }, { "description": "Space-group number of the system", "dtypeStr": "i", "name": "x_elastic_space_group_number", "shape": [], "superNames": [ "section_system" ] }, { "description": "Volume of the equilibrium unit cell", "dtypeStr": "f", "name": "x_elastic_unit_cell_volume", "shape": [], "superNames": [ "section_system" ] }, { "description": "Maximum lagrangian strain used to calculate the elastic constants", "dtypeStr": "f", "name": "x_elastic_max_lagrangian_strain", "shape": [], "superNames": [ "section_method" ] }, { "description": "Number of distorted structures used to calculate the elastic constants", "dtypeStr": "i", "name": "x_elastic_number_of_distorted_structures", "shape": [], "superNames": [ "section_method" ] }] }