From f31ae080182d06265857b3cdda21c33bdf5e4bd4 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Thu, 21 Sep 2017 16:10:32 +0300
Subject: [PATCH] Added and modified some symmetry related metainfos.
---
.../nomad_meta_info/public.nomadmetainfo.json | 80 ++++++++++++++-----
1 file changed, 62 insertions(+), 18 deletions(-)
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index dd58221..16cde11 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -2916,18 +2916,6 @@
"superNames": [
"section_run"
]
- }, {
- "derived": true,
- "description": "Section containing the translational and rotational parts of a symmetry operation.",
- "kindStr": "type_section",
- "name": "section_space_group_3D_operation",
- "shape": [
- 3,
- 3
- ],
- "superNames": [
- "section_system"
- ]
}, {
"description": "Section collecting the information on a species-projected density of states (DOS) evaluation.",
"kindStr": "type_section",
@@ -3304,26 +3292,49 @@
]
}, {
"derived": true,
- "description": "Rotations that together with space_group_3D_translation define the space group operations in reduced units.",
+ "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": "f",
- "name": "space_group_3D_rotation",
+ "name": "space_group_3D_origin_shift",
+ "shape": [3],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "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 $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$.",
+ "dtypeStr": "f",
+ "name": "space_group_3D_transformation_matrix",
"shape": [
+ 3,
+ 3
+ ],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "derived": true,
+ "description": "Rotations that together with space_group_3D_translations define the space group operations in reduced units.",
+ "dtypeStr": "f",
+ "name": "space_group_3D_rotations",
+ "shape": [
+ "space_group_3D_number_of_symmetry_operations",
3,
3
],
"superNames": [
- "section_space_group_3D_operation"
+ "section_system"
]
}, {
"derived": true,
- "description": "Translations that together with space_group_3D_rotation define the space group operations in reduced units.",
+ "description": "Translations that together with space_group_3D_rotations define the space group operations in reduced units.",
"dtypeStr": "f",
- "name": "space_group_3D_translation",
+ "name": "space_group_3D_translations",
"shape": [
+ "space_group_3D_number_of_symmetry_operations",
3
],
"superNames": [
- "section_space_group_3D_operation"
+ "section_system"
]
}, {
"derived": true,
@@ -3372,6 +3383,17 @@
"superNames": [
"section_system"
]
+ }, {
+ "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.",
+ "dtypeStr": "i",
+ "name": "space_group_3D_std_equivalent_atoms",
+ "shape": [
+ "std_number_of_atoms"
+ ],
+ "superNames": [
+ "section_system"
+ ]
}, {
"derived": true,
"description": "Primitive lattice vectors. The vectors are the rows of this matrix.",
@@ -3419,6 +3441,17 @@
"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": [
+ "primitive_number_of_atoms"
+ ],
+ "superNames": [
+ "section_system"
+ ]
}, {
"derived": true,
"description": "Wyckoff letters for atoms in the original cell.",
@@ -3430,6 +3463,17 @@
"superNames": [
"section_system"
]
+ }, {
+ "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.",
+ "dtypeStr": "i",
+ "name": "space_group_3D_original_equivalent_atoms",
+ "shape": [
+ "number_of_atoms"
+ ],
+ "superNames": [
+ "section_system"
+ ]
}, {
"derived": true,
"description": "Contains the set of discrete energy values with respect to the top of the valence band for the species-projected density of states (DOS). It is derived from the species_projected_dos_energies species field.",
--
GitLab