Commit d7dcd59d authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari) Committed by Martina Stella
Browse files

normalized public metadata

parent d032b357
...@@ -3266,6 +3266,15 @@ ...@@ -3266,6 +3266,15 @@
"superNames": [ "superNames": [
"section_run" "section_run"
] ]
}, {
"derived": true,
"description": "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).",
"dtypeStr": "C",
"name": "space_group_3D_bravais_lattice",
"shape": [],
"superNames": [
"section_system"
]
}, { }, {
"derived": true, "derived": true,
"description": "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.", "description": "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.",
...@@ -3277,9 +3286,9 @@ ...@@ -3277,9 +3286,9 @@
] ]
}, { }, {
"derived": true, "derived": true,
"description": "The Hall symbol for this system.", "description": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "space_group_3D_hall_symbol", "name": "space_group_3D_crystal_system",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_system" "section_system"
...@@ -3293,6 +3302,15 @@ ...@@ -3293,6 +3302,15 @@
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, {
"derived": true,
"description": "The Hall symbol for this system.",
"dtypeStr": "C",
"name": "space_group_3D_hall_symbol",
"shape": [],
"superNames": [
"section_system"
]
}, { }, {
"derived": true, "derived": true,
"description": "Specifies the International Union of Crystallography (IUC) short symbol of the 3D space group of this system", "description": "Specifies the International Union of Crystallography (IUC) short symbol of the 3D space group of this system",
...@@ -3313,72 +3331,88 @@ ...@@ -3313,72 +3331,88 @@
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Symbol of the crystallographic point group in the Hermann-Mauguin notation.", "description": "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 $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"dtypeStr": "C", "dtypeStr": "f",
"name": "space_group_3D_point_group", "name": "space_group_3D_origin_shift",
"shape": [], "shape": [
3
],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.", "description": "Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr": "i",
"name": "space_group_3D_original_equivalent_atoms",
"shape": [
"number_of_atoms"
],
"superNames": [
"section_system"
]
}, {
"derived": true,
"description": "Wyckoff letters for atoms in the original cell.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "space_group_3D_crystal_system", "name": "space_group_3D_original_wyckoff_letters",
"shape": [], "shape": [
"number_of_atoms"
],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "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).", "description": "Symbol of the crystallographic point group in the Hermann-Mauguin notation.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "space_group_3D_bravais_lattice", "name": "space_group_3D_point_group",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "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 $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.", "description": "Atomic numbers in the primitive cell.",
"dtypeStr": "f", "dtypeStr": "i",
"name": "space_group_3D_origin_shift", "name": "space_group_3D_primitive_atomic_numbers",
"shape": [3], "shape": [
"primitive_number_of_atoms"
],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "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 $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.", "description": "Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr": "f", "dtypeStr": "i",
"name": "space_group_3D_transformation_matrix", "name": "space_group_3D_primitive_equivalent_atoms",
"shape": [ "shape": [
3, "primitive_number_of_atoms"
3
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Rotations that together with space_group_3D_translations define the space group operations in reduced units.", "description": "Primitive lattice vectors. The vectors are the rows of this matrix.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "space_group_3D_rotations", "name": "space_group_3D_primitive_lattice",
"shape": [ "shape": [
"space_group_3D_number_of_symmetry_operations",
3, 3,
3 3
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
] ],
"units": "m"
}, { }, {
"derived": true, "derived": true,
"description": "Translations that together with space_group_3D_rotations define the space group operations in reduced units.", "description": "Atom positions in the primitive cell in reduced units.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "space_group_3D_translations", "name": "space_group_3D_primitive_positions",
"shape": [ "shape": [
"space_group_3D_number_of_symmetry_operations", "primitive_number_of_atoms",
3 3
], ],
"superNames": [ "superNames": [
...@@ -3386,24 +3420,23 @@ ...@@ -3386,24 +3420,23 @@
] ]
}, { }, {
"derived": true, "derived": true,
"description": "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.", "description": "Wyckoff letters for atoms in the primitive cell.",
"dtypeStr": "f", "dtypeStr": "C",
"name": "space_group_3D_std_lattice", "name": "space_group_3D_primitive_wyckoff_letters",
"shape": [ "shape": [
3, "primitive_number_of_atoms"
3
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
], ]
"units": "m"
}, { }, {
"derived": true, "derived": true,
"description": "Standardized atom positions in reduced units.", "description": "Rotations that together with space_group_3D_translations define the space group operations in reduced units.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "space_group_3D_std_positions", "name": "space_group_3D_rotations",
"shape": [ "shape": [
"number_of_atoms", "space_group_3D_number_of_symmetry_operations",
3,
3 3
], ],
"superNames": [ "superNames": [
...@@ -3420,17 +3453,6 @@ ...@@ -3420,17 +3453,6 @@
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, {
"derived": true,
"description": "Wyckoff letters for atoms in the standardized cell.",
"dtypeStr": "C",
"name": "space_group_3D_std_wyckoff_letters",
"shape": [
"std_number_of_atoms"
],
"superNames": [
"section_system"
]
}, { }, {
"derived": true, "derived": true,
"description": "Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.", "description": "Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.",
...@@ -3444,9 +3466,9 @@ ...@@ -3444,9 +3466,9 @@
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Primitive lattice vectors. The vectors are the rows of this matrix.", "description": "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.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "space_group_3D_primitive_lattice", "name": "space_group_3D_std_lattice",
"shape": [ "shape": [
3, 3,
3 3
...@@ -3457,11 +3479,11 @@ ...@@ -3457,11 +3479,11 @@
"units": "m" "units": "m"
}, { }, {
"derived": true, "derived": true,
"description": "Atom positions in the primitive cell in reduced units.", "description": "Standardized atom positions in reduced units.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "space_group_3D_primitive_positions", "name": "space_group_3D_std_positions",
"shape": [ "shape": [
"primitive_number_of_atoms", "number_of_atoms",
3 3
], ],
"superNames": [ "superNames": [
...@@ -3469,55 +3491,35 @@ ...@@ -3469,55 +3491,35 @@
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Atomic numbers in the primitive cell.", "description": "Wyckoff letters for atoms in the standardized cell.",
"dtypeStr": "i",
"name": "space_group_3D_primitive_atomic_numbers",
"shape": [
"primitive_number_of_atoms"
],
"superNames": [
"section_system"
]
}, {
"derived": true,
"description": "Wyckoff letters for atoms in the primitive cell.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "space_group_3D_primitive_wyckoff_letters", "name": "space_group_3D_std_wyckoff_letters",
"shape": [
"primitive_number_of_atoms"
],
"superNames": [
"section_system"
]
}, {
"derived": true,
"description": "Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr": "i",
"name": "space_group_3D_primitive_equivalent_atoms",
"shape": [ "shape": [
"primitive_number_of_atoms" "std_number_of_atoms"
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Wyckoff letters for atoms in the original cell.", "description": "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 $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
"dtypeStr": "C", "dtypeStr": "f",
"name": "space_group_3D_original_wyckoff_letters", "name": "space_group_3D_transformation_matrix",
"shape": [ "shape": [
"number_of_atoms" 3,
3
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, { }, {
"derived": true, "derived": true,
"description": "Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.", "description": "Translations that together with space_group_3D_rotations define the space group operations in reduced units.",
"dtypeStr": "i", "dtypeStr": "f",
"name": "space_group_3D_original_equivalent_atoms", "name": "space_group_3D_translations",
"shape": [ "shape": [
"number_of_atoms" "space_group_3D_number_of_symmetry_operations",
3
], ],
"superNames": [ "superNames": [
"section_system" "section_system"
......
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