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Commit 79459f88 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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updating to the latest version of Benjamin (with aflow and springer info)

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nomad-query/data/nomad_query.json
+ 395
− 237
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...@@ -116,6 +116,24 @@ ...@@ -116,6 +116,24 @@
"type": "value", "type": "value",
"value": "atom_positions" "value": "atom_positions"
}, },
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "atom_positions_primitive",
"title": "Atom positions in the primitive cell in reduced units.",
"type": "value",
"value": "atom_positions_primitive"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "atom_positions_std",
"title": "Standardized atom positions in reduced units.",
"type": "value",
"value": "atom_positions_std"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -206,6 +224,24 @@ ...@@ -206,6 +224,24 @@
"type": "value", "type": "value",
"value": "atomic_multipole_values" "value": "atomic_multipole_values"
}, },
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "atomic_numbers_primitive",
"title": "Atomic numbers in the primitive cell.",
"type": "value",
"value": "atomic_numbers_primitive"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "atomic_numbers_std",
"title": "Atomic numbers of the atoms in the standardized cell.",
"type": "value",
"value": "atomic_numbers_std"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -404,6 +440,15 @@ ...@@ -404,6 +440,15 @@
"type": "value", "type": "value",
"value": "basis_set_planewave_cutoff" "value": "basis_set_planewave_cutoff"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "bravais_lattice",
"title": "Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).",
"type": "string",
"value": "bravais_lattice"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -449,6 +494,15 @@ ...@@ -449,6 +494,15 @@
"type": "string", "type": "string",
"value": "calculation_method_kind" "value": "calculation_method_kind"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "calculation_pid",
"title": "Repository pid of this calculation",
"type": "string",
"value": "calculation_pid"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -494,6 +548,33 @@ ...@@ -494,6 +548,33 @@
"type": "string", "type": "string",
"value": "calculation_to_folder_kind" "value": "calculation_to_folder_kind"
}, },
{
"class": "metadata",
"dtype": "i64",
"mode": "",
"name": "calculation_upload_date",
"title": "Upload date of the calculation, given as total number of milliseconds is the elapsed since the unix epoch (1 January 1970)",
"type": "value",
"value": "calculation_upload_date"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "calculation_uploader_name",
"title": "Name of the uploader of this calculation, given as lastamen, firstname",
"type": "string",
"value": "calculation_uploader_name"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "choice",
"title": "String that specifies the centering, origin and basis vector settings of the 3D space group that defines the symmetry group of the simulated physical system (see section_system). Values are as defined by spglib.",
"type": "string",
"value": "choice"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "b", "dtype": "b",
...@@ -512,6 +593,15 @@ ...@@ -512,6 +593,15 @@
"type": "string", "type": "string",
"value": "configuration_raw_gid" "value": "configuration_raw_gid"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "crystal_system",
"title": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.",
"type": "string",
"value": "crystal_system"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -1061,6 +1151,15 @@ ...@@ -1061,6 +1151,15 @@
"type": "value", "type": "value",
"value": "energy_XC_scf_iteration" "value": "energy_XC_scf_iteration"
}, },
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "energy_zero_point",
"title": "Value for the converged zero-point vibrations energy calculated using the method described in zero_point_method , and used in energy_current .",
"type": "value",
"value": "energy_zero_point"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -1070,6 +1169,33 @@ ...@@ -1070,6 +1169,33 @@
"type": "string", "type": "string",
"value": "ensemble_type" "value": "ensemble_type"
}, },
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "equivalent_atoms_original",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "equivalent_atoms_original"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "equivalent_atoms_primitive",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "equivalent_atoms_primitive"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "equivalent_atoms_std",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "equivalent_atoms_std"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -1358,6 +1484,24 @@ ...@@ -1358,6 +1484,24 @@
"type": "value", "type": "value",
"value": "geometry_optimization_threshold_force" "value": "geometry_optimization_threshold_force"
}, },
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "hall_number",
"title": "The Hall number for this system.",
"type": "value",
"value": "hall_number"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "hall_symbol",
"title": "The Hall symbol for this system.",
"type": "string",
"value": "hall_symbol"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -1376,6 +1520,15 @@ ...@@ -1376,6 +1520,15 @@
"type": "value", "type": "value",
"value": "hessian_matrix" "value": "hessian_matrix"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "international_short_symbol",
"title": "Specifies the International Union of Crystallography (IUC) short symbol of the 3D space group of this system",
"type": "string",
"value": "international_short_symbol"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "b", "dtype": "b",
...@@ -1412,6 +1565,24 @@ ...@@ -1412,6 +1565,24 @@
"type": "value", "type": "value",
"value": "lattice_vectors" "value": "lattice_vectors"
}, },
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "lattice_vectors_primitive",
"title": "Primitive lattice vectors. The vectors are the rows of this matrix.",
"type": "value",
"value": "lattice_vectors_primitive"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "lattice_vectors_std",
"title": "Standardized lattice vectors of the conventional cell. The vectors are the rows of this matrix.",
"type": "value",
"value": "lattice_vectors_std"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -1421,6 +1592,15 @@ ...@@ -1421,6 +1592,15 @@
"type": "value", "type": "value",
"value": "local_rotations" "value": "local_rotations"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "main_file_uri",
"title": "Nomad uri identifying the main file corresponding to this calculation",
"type": "string",
"value": "main_file_uri"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "r", "dtype": "r",
...@@ -1583,6 +1763,42 @@ ...@@ -1583,6 +1763,42 @@
"type": "value", "type": "value",
"value": "method_to_method_ref" "value": "method_to_method_ref"
}, },
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "origin_shift",
"title": "Vector $\\mathbf{p}$ from the origin of the standardized system to the origin of the original system. Together with the matrix $\\mathbf{P}$, found in space_group_3D_transformation_matrix, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"type": "value",
"value": "origin_shift"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "parse_status",
"title": "Status returned by the first parser that thranslated the main_file_uri",
"type": "string",
"value": "parse_status"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "parser_id",
"title": "Id of the parser used to extract this information",
"type": "string",
"value": "parser_id"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "parser_name",
"title": "Name of the parser used to extract this information",
"type": "string",
"value": "parser_name"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -1655,6 +1871,15 @@ ...@@ -1655,6 +1871,15 @@
"type": "string", "type": "string",
"value": "parsing_message_warning_run" "value": "parsing_message_warning_run"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "point_group",
"title": "Symbol of the crystallographic point group in the Hermann-Mauguin notation.",
"type": "string",
"value": "point_group"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "r", "dtype": "r",
...@@ -1794,28 +2019,37 @@ ...@@ -1794,28 +2019,37 @@
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
"mode": "", "mode": "",
"name": "prototype_label", "name": "prototype_aflow_id",
"title": "Classification according to known prototypes on the basis of the space_group and normalized_wyckoff; adds labels to the calculations- prototype_label (with labels in the same format as in the read_prototypes function: <space_group_number>-<prototype_name>-<Pearson's symbol>).", "title": "AFLOW id of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.",
"type": "string", "type": "string",
"value": "prototype_label" "value": "prototype_aflow_id"
}, },
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "C",
"mode": "", "mode": "",
"name": "reduced_symmetry_matrices", "name": "prototype_aflow_url",
"title": "The transformation matrix in reduced coordinates and real space for each symmetry operation. For periodic crystals, these can be expressed purely in integers, but for arbitrary point groups, this is not possible.", "title": "Url to the AFLOW definition of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis of the space_group and normalized_wyckoff.",
"type": "value", "type": "string",
"value": "reduced_symmetry_matrices" "value": "prototype_aflow_url"
}, },
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "C",
"mode": "", "mode": "",
"name": "reduced_symmetry_translations", "name": "prototype_assignement_method",
"title": "The translation vector in reduced coordinates (without a factor of $2\\pi$ ) for each symmetry operation.", "title": "Method used to identify the prototype",
"type": "value", "type": "string",
"value": "reduced_symmetry_translations" "value": "prototype_assignement_method"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "prototype_label",
"title": "Label of the prototype identified on the basis of the space_group and normalized_wyckoff. The label is in the same format as in the read_prototypes function: <space_group_number>-<prototype_name>-<Pearson's symbol>).",
"type": "string",
"value": "prototype_label"
}, },
{ {
"class": "metadata", "class": "metadata",
...@@ -1943,6 +2177,15 @@ ...@@ -1943,6 +2177,15 @@
"type": "section", "type": "section",
"value": "section_basis_set_cell_dependent" "value": "section_basis_set_cell_dependent"
}, },
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_calculation_info",
"title": "Information on this calculation (main file)",
"type": "section",
"value": "section_calculation_info"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -2087,6 +2330,24 @@ ...@@ -2087,6 +2330,24 @@
"type": "section", "type": "section",
"value": "section_method_to_method_refs" "value": "section_method_to_method_refs"
}, },
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_original_system",
"title": "Section containing symmetry information that is specific to the original system.",
"type": "section",
"value": "section_original_system"
},
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_primitive_system",
"title": "Section containing symmetry information that is specific to the primitive system. The primitive system is derived from the standardized system with a transformation that is specific to the centring. The transformation matrices can be found e.g. from here: https://atztogo.github.io/spglib/definition.html#transformation-to-the-primitive-cell",
"type": "section",
"value": "section_primitive_system"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -2114,6 +2375,15 @@ ...@@ -2114,6 +2375,15 @@
"type": "section", "type": "section",
"value": "section_processor_log_event" "value": "section_processor_log_event"
}, },
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_prototype",
"title": "Information on the prototype corresponding to the current section.",
"type": "section",
"value": "section_prototype"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -2204,6 +2474,15 @@ ...@@ -2204,6 +2474,15 @@
"type": "section", "type": "section",
"value": "section_springer_references" "value": "section_springer_references"
}, },
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_std_system",
"title": "Section containing symmetry information that is specific to the standardized system. The standardized system is defined as given by spglib and the details can be found from https://arxiv.org/abs/1506.01455",
"type": "section",
"value": "section_std_system"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -2213,6 +2492,15 @@ ...@@ -2213,6 +2492,15 @@
"type": "section", "type": "section",
"value": "section_stress_tensor" "value": "section_stress_tensor"
}, },
{
"class": "metadata",
"dtype": "",
"mode": "",
"name": "section_symmetry",
"title": "Section containing information about the symmetry properties of the system.",
"type": "section",
"value": "section_symmetry"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "", "dtype": "",
...@@ -2348,221 +2636,14 @@ ...@@ -2348,221 +2636,14 @@
"type": "string", "type": "string",
"value": "source_references" "value": "source_references"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_bravais_lattice",
"title": "Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).",
"type": "string",
"value": "space_group_3D_bravais_lattice"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_choice",
"title": "String that specifies the centering, origin and basis vector settings of the 3D space group that defines the symmetry group of the simulated physical system (see section_system). Values are as defined by spglib.",
"type": "string",
"value": "space_group_3D_choice"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_crystal_system",
"title": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.",
"type": "string",
"value": "space_group_3D_crystal_system"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_hall_number",
"title": "The Hall number for this system.",
"type": "value",
"value": "space_group_3D_hall_number"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_hall_symbol",
"title": "The Hall symbol for this system.",
"type": "string",
"value": "space_group_3D_hall_symbol"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_international_short",
"title": "Specifies the International Union of Crystallography (IUC) short symbol of the 3D space group of this system",
"type": "string",
"value": "space_group_3D_international_short"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "i", "dtype": "i",
"mode": "", "mode": "",
"name": "space_group_3D_number", "name": "space_group_number",
"title": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.", "title": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
"type": "value", "type": "value",
"value": "space_group_3D_number" "value": "space_group_number"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_origin_shift",
"title": "Vector $\\mathbf{p}$ from the origin of the standardized system to the origin of the original system. Together with the matrix $\\mathbf{P}$, found in space_group_3D_transformation_matrix, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"type": "value",
"value": "space_group_3D_origin_shift"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_original_equivalent_atoms",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "space_group_3D_original_equivalent_atoms"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_original_wyckoff_letters",
"title": "Wyckoff letters for atoms in the original cell.",
"type": "string",
"value": "space_group_3D_original_wyckoff_letters"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_point_group",
"title": "Symbol of the crystallographic point group in the Hermann-Mauguin notation.",
"type": "string",
"value": "space_group_3D_point_group"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_primitive_atomic_numbers",
"title": "Atomic numbers in the primitive cell.",
"type": "value",
"value": "space_group_3D_primitive_atomic_numbers"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_primitive_equivalent_atoms",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "space_group_3D_primitive_equivalent_atoms"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_primitive_lattice",
"title": "Primitive lattice vectors. The vectors are the rows of this matrix.",
"type": "value",
"value": "space_group_3D_primitive_lattice"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_primitive_positions",
"title": "Atom positions in the primitive cell in reduced units.",
"type": "value",
"value": "space_group_3D_primitive_positions"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_primitive_wyckoff_letters",
"title": "Wyckoff letters for atoms in the primitive cell.",
"type": "string",
"value": "space_group_3D_primitive_wyckoff_letters"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_rotations",
"title": "Rotations that together with space_group_3D_translations define the space group operations in reduced units.",
"type": "value",
"value": "space_group_3D_rotations"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_std_atomic_numbers",
"title": "Atomic numbers of the atoms in the standardized cell.",
"type": "value",
"value": "space_group_3D_std_atomic_numbers"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "space_group_3D_std_equivalent_atoms",
"title": "Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.",
"type": "value",
"value": "space_group_3D_std_equivalent_atoms"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_std_lattice",
"title": "Standardized lattice vectors of the conventional cell chosen as described in https://atztogo.github.io/spglib/definition.html#def-standardized-unit-cell. The vectors are the rows of this matrix.",
"type": "value",
"value": "space_group_3D_std_lattice"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_std_positions",
"title": "Standardized atom positions in reduced units.",
"type": "value",
"value": "space_group_3D_std_positions"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "space_group_3D_std_wyckoff_letters",
"title": "Wyckoff letters for atoms in the standardized cell.",
"type": "string",
"value": "space_group_3D_std_wyckoff_letters"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_transformation_matrix",
"title": "Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to the original coordinates. Together with the vector $\\mathbf{p}$, found in space_group_3D_origin_shift, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"type": "value",
"value": "space_group_3D_transformation_matrix"
},
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "space_group_3D_translations",
"title": "Translations that together with space_group_3D_rotations define the space group operations in reduced units.",
"type": "value",
"value": "space_group_3D_translations"
}, },
{ {
"class": "metadata", "class": "metadata",
...@@ -2672,6 +2753,15 @@ ...@@ -2672,6 +2753,15 @@
"type": "string", "type": "string",
"value": "springer_compound_class" "value": "springer_compound_class"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "springer_formula",
"title": "The formula of current material according to Springer Materials",
"type": "string",
"value": "springer_formula"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -2699,6 +2789,33 @@ ...@@ -2699,6 +2789,33 @@
"type": "value", "type": "value",
"value": "springer_number_of_compound_class_reference_per_material" "value": "springer_number_of_compound_class_reference_per_material"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "springer_reference",
"title": "Contains the information about references related to current material according to Springer Materials",
"type": "string",
"value": "springer_reference"
},
{
"class": "metadata",
"dtype": "i",
"mode": "",
"name": "springer_space_group_number",
"title": "Information about the space group number of current material according to Springer Materials",
"type": "value",
"value": "springer_space_group_number"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "springer_url",
"title": "Url to the source page in Springer Materials describing the current entry",
"type": "string",
"value": "springer_url"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "f", "dtype": "f",
...@@ -2735,6 +2852,15 @@ ...@@ -2735,6 +2852,15 @@
"type": "value", "type": "value",
"value": "stress_tensor_value" "value": "stress_tensor_value"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "symmetry_method",
"title": "Identifies the source of the symmetry information contained within this section. If equal to 'spg_normalized' the information comes from a normalization step.",
"type": "string",
"value": "symmetry_method"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "b", "dtype": "b",
...@@ -2996,6 +3122,15 @@ ...@@ -2996,6 +3122,15 @@
"type": "value", "type": "value",
"value": "total_charge" "value": "total_charge"
}, },
{
"class": "metadata",
"dtype": "f",
"mode": "",
"name": "transformation_matrix",
"title": "Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to the original coordinates. Together with the vector $\\mathbf{p}$, found in space_group_3D_origin_shift, the transformation between the standardized coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"type": "value",
"value": "transformation_matrix"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -3050,6 +3185,33 @@ ...@@ -3050,6 +3185,33 @@
"type": "value", "type": "value",
"value": "volumetric_data_values" "value": "volumetric_data_values"
}, },
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "wyckoff_letters_original",
"title": "Wyckoff letters for atoms in the original cell.",
"type": "string",
"value": "wyckoff_letters_original"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "wyckoff_letters_primitive",
"title": "Wyckoff letters for atoms in the primitive cell.",
"type": "string",
"value": "wyckoff_letters_primitive"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "wyckoff_letters_std",
"title": "Wyckoff letters for atoms in the standardized cell.",
"type": "string",
"value": "wyckoff_letters_std"
},
{ {
"class": "metadata", "class": "metadata",
"dtype": "C", "dtype": "C",
...@@ -3103,26 +3265,24 @@ ...@@ -3103,26 +3265,24 @@
"title": "Identifies the exchange correlation (XC) method used for energy_XC and related quantities in a standardized short form as a string.\n\nIt is built by joining the values in the following order using the underscore `_` character: electronic_structure_method, XC_functional, self_interaction_correction_method, van_der_Waals_method and relativity_method.\n\nIf any of the methods listed in the string contain non-standard settings, then the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a normalized JSON with all non-redundant non-derived settings_XC are appended to the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.", "title": "Identifies the exchange correlation (XC) method used for energy_XC and related quantities in a standardized short form as a string.\n\nIt is built by joining the values in the following order using the underscore `_` character: electronic_structure_method, XC_functional, self_interaction_correction_method, van_der_Waals_method and relativity_method.\n\nIf any of the methods listed in the string contain non-standard settings, then the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a normalized JSON with all non-redundant non-derived settings_XC are appended to the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.",
"type": "string", "type": "string",
"value": "XC_method_current" "value": "XC_method_current"
},
{
"class": "metadata",
"dtype": "C",
"mode": "",
"name": "zero_point_method",
"title": "Describes the zero-point vibrations method. If skipped or an empty string is used, it means no zero-point vibrations correction is applied.",
"type": "string",
"value": "zero_point_method"
} }
], ],
"metadata+values": [ "metadata+values": [
{
"class": "metadata+values",
"dtype": "l",
"mode": [
"expert"
],
"name": "atom_species",
"title": "Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
"type": "special",
"value": "atom_species"
},
{ {
"class": "metadata+values", "class": "metadata+values",
"dtype": "l", "dtype": "l",
"mode": "", "mode": "",
"name": "atom_symbols", "name": "atom_symbols",
"title": "List of atomic symbols used in the calculation. Whereas atom_species accepts atomic numbers, this metadata accepts chemical symbols only.\n\nUse atom_labels rather than this metadata for chemical symbols of a certain type, e.g., to distinguish atoms on the surface, as opposed of some other atoms in the bulk.", "title": "Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
"type": "special", "type": "special",
"value": "atom_symbols" "value": "atom_symbols"
}, },
...@@ -3180,9 +3340,7 @@ ...@@ -3180,9 +3340,7 @@
{ {
"class": "metadata+values", "class": "metadata+values",
"dtype": "C", "dtype": "C",
"mode": [ "mode": "",
"expert"
],
"name": "system_reweighted_composition", "name": "system_reweighted_composition",
"title": "Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic number Z reweighted so that the sum is close to 100, and values are rounded up, and are stable (i.e. it is a fixed point).", "title": "Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic number Z reweighted so that the sum is close to 100, and values are rounded up, and are stable (i.e. it is a fixed point).",
"type": "special", "type": "special",
......
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{
"type": "nomad_meta_info_1_0",
"description": "Meta Info that is used in the Nomad Repository",
"dependencies": [ {
"relativePath": "public.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "First name of a author of NOMAD repository data (includes middle names)",
"dtypeStr": "C",
"name": "author_first_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Last name of a author to NOMAD repository data",
"dtypeStr": "C",
"name": "author_last_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Name (fista and last name) of an author of NOMAD repository data",
"dtypeStr": "C",
"name": "author_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Identifier of the author used in the repository",
"dtypeStr": "i",
"name": "author_repo_id",
"superNames": [
"section_author_info"
]
}, {
"description": "internal ID of the citation (primary key in Postgres DB)",
"dtypeStr": "C",
"name": "citation_repo_id",
"superNames": [
"section_citation"
]
}, {
"description": "The type of citation (internal or external)",
"dtypeStr": "C",
"name": "citation_type",
"superNames": [
"section_citation"
]
}, {
"description": "String defining the citation",
"dtypeStr": "C",
"name": "citation_value",
"superNames": [
"section_citation"
]
}, {
"description": "internal ID of the data set (primary key in Postgres DB calculations table)",
"dtypeStr": "i",
"name": "dataset_calc_id",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Checksum idendifying the dataset in the repository",
"dtypeStr": "C",
"name": "dataset_checksum",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Name of NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_name",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "internal ID of the (optional) parent data set (primary key in Postgres DB calculations table)",
"dtypeStr": "i",
"name": "dataset_parent_calc_id",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Unique identifier of the parent NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_parent_pid",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Unique identifier of a NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_pid",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "kind of access this data has currently",
"dtypeStr": "C",
"name": "repository_access_now",
"superNames": [
"section_repository_info"
]
}, {
"description": "Gid of a raw data archives that contains this calculation",
"dtypeStr": "C",
"name": "repository_archive_gid",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "Number of different elements contained in the system",
"dtypeStr": "i",
"name": "repository_atomic_elements_count",
"superNames": [
"section_repository_info"
]
}, {
"description": "Atomic elements used in this calculation",
"dtypeStr": "C",
"name": "repository_atomic_elements",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of basis set used in this calculation",
"dtypeStr": "C",
"name": "repository_basis_set_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "calc_id, an internal identifier in the database of a file/calculation in NOMAD repository",
"dtypeStr": "i64",
"name": "repository_calc_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "checksum of the calculation",
"dtypeStr": "C",
"name": "repository_checksum",
"superNames": [
"section_repository_info"
]
}, {
"description": "Chemical formula (composition) calculation",
"dtypeStr": "C",
"name": "repository_chemical_formula",
"superNames": [
"section_repository_info"
]
}, {
"description": "version of the code that was used to generate the calculation",
"dtypeStr": "C",
"name": "repository_code_version",
"superNames": [
"section_repository_info"
]
}, {
"description": "Comment on data uploaded to NOMAD repository",
"dtypeStr": "C",
"name": "repository_comment",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the crystal system of this calculation",
"dtypeStr": "C",
"name": "repository_crystal_system",
"superNames": [
"section_repository_info"
]
}, {
"description": "paths to the files associated with this calculation on the file system",
"dtypeStr": "C",
"name": "repository_filepaths",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "Checksum of the fields used in the NOMAD repository search result table: repository_chemical_formula, repository_spacegroup_nr, repository_basis_set_type, repository_xc_treatment, repository_code_version, repository_access_now, citation_repo_id, repository_comment, author_repository_id. Checksum is Base64 (url safe) encoding of the first 168 bit of SHA-512 prefixed with 'g'",
"dtypeStr": "C",
"name": "repository_grouping_checksum",
"superNames": [
"section_repository_info"
]
}, {
"description": "Db identifier for a file/calculation in NOMAD repository",
"dtypeStr": "i64",
"name": "repository_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "path to the primary file of this calculation on the file system",
"dtypeStr": "C",
"name": "repository_location",
"superNames": [
"section_repository_info"
]
}, {
"description": "A nomad uri to normalized calculation corresponding to this calculation",
"dtypeStr": "C",
"name": "repository_nomad_uri",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "Date this calculation did become, or will become open access",
"dtypeStr": "C",
"name": "repository_open_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the parser used to parse the information for the repository",
"dtypeStr": "C",
"name": "repository_parser_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "Permanent identifier of a file/calculation in NOMAD repository",
"dtypeStr": "C",
"name": "repository_pid",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the program used to generate this calculation",
"dtypeStr": "C",
"name": "repository_program_name",
"superNames": [
"section_repository_info"
]
}, {
"description": "space group of the geometry of this calculation",
"dtypeStr": "i",
"name": "repository_spacegroup_nr",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of system of this calculation",
"dtypeStr": "C",
"name": "repository_system_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)",
"dtypeStr": "C",
"name": "repository_uri",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the xc treatment used in this calculation",
"dtypeStr": "C",
"name": "repository_xc_treatment",
"superNames": [
"section_repository_info"
]
}, {
"description": "Information about the authors of data uploaded to NOMAD repository",
"kindStr": "type_section",
"name": "section_author_info",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a citation",
"kindStr": "type_section",
"name": "section_citation",
"superNames": [
"section_repository_info"
]
}, {
"description": "Information on a raw data archive that contain open access data of this upload",
"kindStr": "type_section",
"name": "section_raw_data",
"superNames": [
"section_repository_info"
]
}, {
"description": "Base path of the raw data in the upload, these directories are *not* created in the archive",
"dtypeStr": "C",
"name": "raw_data_base_path",
"superNames": [
"section_raw_data"
]
}, {
"description": "paths stored in the archive, all subfiles are stored along with these",
"dtypeStr": "C",
"name": "raw_data_content_roots",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "When the raw data archive was created",
"dtypeStr": "C",
"name": "raw_data_creation_date",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "Unique identifier of the raw data archive",
"dtypeStr": "C",
"name": "raw_data_gid",
"superNames": [
"section_raw_data"
]
}, {
"description": "NOMAD repository dataset tagging info",
"kindStr": "type_section",
"name": "section_repository_dataset",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section containing information about the original upload to NOMAD repository",
"kindStr": "type_section",
"name": "section_repository_info",
"superNames": []
}, {
"description": "Information about the person with whom this calculation is shared with",
"kindStr": "type_section",
"name": "section_shared_with",
"superNames": [
"section_repository_info"
]
}, {
"description": "Information about the person who uploaded the data to NOMAD repository",
"kindStr": "type_section",
"name": "section_uploader_info",
"superNames": [
"section_repository_info"
]
}, {
"description": "First name of someone this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_first_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "shared_with_last_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "full name of the user the calculation has been shared with",
"dtypeStr": "i",
"name": "shared_with_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "repository-internal ID of the user the calculation has been shared with",
"dtypeStr": "i",
"name": "shared_with_repo_id",
"superNames": [
"section_shared_with"
]
}, {
"description": "username of a person this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_username",
"superNames": [
"section_shared_with"
]
}, {
"description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)",
"dtypeStr": "f",
"name": "upload_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "Unique ID of the upload 'block' (upload could have been split into many archives)",
"dtypeStr": "i",
"name": "upload_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "identifier for an upload",
"dtypeStr": "C",
"name": "upload_repository_pid",
"superNames": [
"section_repository_info"
]
}, {
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "C",
"name": "uploader_first_name",
"superNames": [
"section_uploader_info"
]
}, {
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "uploader_last_name",
"superNames": [
"section_uploader_info"
]
}, {
"description": "full name of the user who uploaded the calculation",
"dtypeStr": "i",
"name": "uploader_name",
"superNames": [
"section_uploader_info"
]
}, {
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "i",
"name": "uploader_repo_id",
"superNames": [
"section_uploader_info"
]
}, {
"description": "username of the uploader",
"dtypeStr": "C",
"name": "uploader_username",
"superNames": [
"section_uploader_info"
]
}]
}
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