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1458 lines (1221 loc) · 44 KB
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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 2026-01-19
_dictionary.uri
;\
https://raw.githubusercontent.com/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_AUDIT_DATASET
_definition.id AUDIT_DATASET
_definition.scope Category
_definition.class Loop
_definition.update 2025-04-14
_description.text
;
The CATEGORY of data items used for linking data blocks to aid in grouping
blocks which contain information which are interrelated.
Data blocks which should be interpreted together are identified with the
same unique _audit_dataset.id.
;
_name.category_id AUDIT
_name.object_id AUDIT_DATASET
_category_key.name '_audit_dataset.id'
loop_
_description_example.case
_description_example.detail
;
data_structure1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.name "First phase"
#cell parameters and atom positions
#...
data_structure2
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.id "Second phase"
#cell parameters and atom positions
#...
data_diffraction_data1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_diffractogram.id "First dataset"
#diffracted intensities vs angle
#...
data_information
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
#wavelength, specimen preparation, temperature, pressure...
#...
;
;
Four data blocks for a powder diffraction experiment.
By the presence of an identical _audit_dataset.id value, it is made
clear that all four data blocks are to be interpreted together as
a whole. It is clear that there are two crystal structures, one
diffractogram, and a block containing other experimental information.
These blocks may be contained in the same file, or many files, but
the presence of an _audit_dataset.id value removes doubt as to their
relationship to each other.
;
;
data_structure1
_pd_phase.name "First phase"
#cell parameters and atom positions
#...
data_structure2
_pd_phase.id "Second phase"
#cell parameters and atom positions
#...
data_diffraction_data1
_pd_diffractogram.id "First dataset"
#diffracted intensities vs angle
#...
data_information
#wavelength, specimen preparation, temperature, pressure...
#...
;
;
Four data blocks for a powder diffraction experiment.
The absence of an _audit_dataset.id value does not preclude
interpreting these data blocks together. The
consumer of the information may be able to infer that they belong
together due to contextual information.
;
;
data_structure1
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_phase.name "First phase"
#cell parameters and atom positions
#...
data_calibration_structure
loop_
_audit_dataset.id
34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
2d7ee621-d916-4302-9045-ec68f56add45
255bb051-a3d5-43f0-8384-fa8ccb2ce3c7
_pd_phase.id "Calibration phase"
#cell parameters and atom positions
#...
data_diffraction_data
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_diffractogram.id "First dataset"
#diffracted intensities vs angle
#...
;
;
Three data blocks for a powder diffraction experiment.
The identical _audit_dataset.id value makes it
clear that all data blocks are to be interpreted together as
a whole. The presence of multiple _audit_dataset.id values for the
second data block indicates it is included in more than one dataset.
Because they have different
_audit_dataset.id values, the diffractogram _pd_diffractogram.id
"First dataset" in the first example is different to the diffractogram
_pd_diffractogram.id "First dataset" in this example.
;
save_
save_audit_dataset.id
_definition.id '_audit_dataset.id'
_definition.update 2025-04-14
_description.text
;
Globally unique identifier for data blocks that are meant to be interpreted
together as a whole.
Data blocks which belong together, for instance, as they form part of the
same experiment, are given an identical _audit_dataset.id value.
Data blocks, such as calibration information, can be designated with more
than one _audit_dataset.id value.
Data blocks which do not contain an _audit_dataset.id may still be related,
depending on the presence of other data names and values. Data blocks which
contain different _audit_dataset.id values are not related in a CIF-sense,
even if other data names and values are common.
To ensure global uniqueness, a UUID-like identifier is suggested.
;
_name.category_id audit_dataset
_name.object_id id
_type.purpose Key
_type.source Related
_type.container Single
_type.contents Word
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.diffrn_radiation_id
_definition.id '_diffrn.diffrn_radiation_id'
_definition.update 2024-11-12
_description.text
;
Identifies the characteristics of the radiation source
for the diffraction data. This is a pointer to
_diffrn_radiation.id.
;
_name.category_id diffrn
_name.object_id diffrn_radiation_id
_name.linked_item_id '_diffrn_radiation.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 set of 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_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_DIFFRN_DETECTOR
_definition.id DIFFRN_DETECTOR
_definition.scope Category
_definition.class Set
_definition.update 2025-06-30
_description.text
;
The category of data items which specify the detectors used
in the measurement of diffraction intensities.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_DETECTOR
loop_
_category_key.name
'_diffrn_detector.diffrn_id'
'_diffrn_detector.id'
save_
save_diffrn_detector.diffrn_id
_definition.id '_diffrn_detector.diffrn_id'
_definition.update 2025-06-30
_description.text
;
Code identifying the _diffrn.id to which this detector
relates.
Exists to maintain compatibility with current imgCIF definitions.
;
_name.category_id diffrn_detector
_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_diffrn_detector.id
_definition.id '_diffrn_detector.id'
_definition.update 2025-06-26
_description.text
;
Unique identifier for a detector description.
;
_name.category_id diffrn_detector
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Text
save_
save_DIFFRN_RADIATION
_definition.id DIFFRN_RADIATION
_definition.scope Category
_definition.class Set
_definition.update 2024-11-12
_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.id'
save_
save_diffrn_radiation.diffrn_id
_definition.id '_diffrn_radiation.diffrn_id'
_definition.update 2025-06-30
_description.text
;
Code identifying the _diffrn.id to which this radiation description
relates.
Exists to maintain compatibility with current imgCIF definitions.
;
_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_diffrn_radiation.id
_definition.id '_diffrn_radiation.id'
_definition.update 2024-11-15
_description.text
;
Unique identifier for a radiation source description.
;
_name.category_id diffrn_radiation
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_DIFFRN_RADIATION_WAVELENGTH
_definition.id DIFFRN_RADIATION_WAVELENGTH
_definition.scope Category
_definition.class Loop
_definition.update 2024-11-12
_description.text
;
The CATEGORY of data items which specify the wavelength of the
radiation used in measuring diffraction intensities. Items may be
looped to identify and assign weights to distinct wavelength
components from a polychromatic beam.
;
_name.category_id DIFFRN_RADIATION
_name.object_id DIFFRN_RADIATION_WAVELENGTH
loop_
_category_key.name
'_diffrn_radiation_wavelength.id'
'_diffrn_radiation_wavelength.radiation_id'
save_
save_diffrn_radiation_wavelength.radiation_id
_definition.id '_diffrn_radiation_wavelength.radiation_id'
_definition.update 2024-11-12
_description.text
;
Code identifying the radiation description to which this wavelength
relates.
;
_name.category_id diffrn_radiation_wavelength
_name.object_id radiation_id
_name.linked_item_id '_diffrn_radiation.id'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word
save_
save_DIFFRN_SOURCE
_definition.id DIFFRN_SOURCE
_definition.scope Category
_definition.class Set
_definition.update 2025-06-18
_description.text
;
The category of data items which specify information about the
radiation source.
;
_name.category_id DIFFRN
_name.object_id DIFFRN_SOURCE
_category_key.name '_diffrn_source.radiation_id'
save_
save_diffrn_source.radiation_id
_definition.id '_diffrn_source.radiation_id'
_definition.update 2025-06-18
_description.text
;
Identifies the characteristics of the radiation source.
This is a pointer to _diffrn_radiation.id.
;
_name.category_id diffrn_source
_name.object_id radiation_id
_name.linked_item_id '_diffrn_radiation.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 2025-04-29
_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.id'
'_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_MODEL
_definition.id MODEL
_definition.scope Category
_definition.class Set
_definition.update 2025-07-07
_description.text
;
Items in the MODEL Category specify data for the crystal structure
postulated and modelled from the atomic coordinates derived and
refined from the diffraction information. The structural model is
described principally in terms of the geometry of the 'connected'
atom sites and the crystal symmetry in which they reside.
;
_name.category_id MULTIBLOCK_CORE
_name.object_id MODEL
_category_key.name '_model.id'
save_
save_model.id
_definition.id '_model.id'
_definition.update 2025-06-04
_description.text
;
Arbitrary code identifying the model.
;
_name.category_id model
_name.object_id id
_type.purpose Key
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_model.structure_id
_definition.id '_model.structure_id'
_definition.update 2025-06-04
_description.text
;
A code identifying the structure to which the model was applied.
;
_name.category_id model
_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_GEOM
_definition.id GEOM
_definition.scope Category
_definition.class Set
_definition.update 2025-06-04
_description.text
;
The CATEGORY of data items used to specify the geometry
of the structural model as derived from the atomic sites.
The geometry is expressed in terms of the interatomic
angles (GEOM_ANGLE data), covalent bond distances
(GEOM_BOND data), contact distances (GEOM_CONTACT data),
hydrogen bonds (GEOM_HBOND data) and torsion geometry
(GEOM_TORSION data).
Geometry data are usually redundant, in that they can be
calculated from other more fundamental quantities in the data
block. However, they serve the dual purposes of providing a
check on the correctness of both sets of data and of enabling
the most important geometric data to be identified for
publication by setting the appropriate publication flag.
;
_name.category_id MODEL
_name.object_id GEOM
_category_key.name '_geom.model_id'
save_
save_geom.model_id
_definition.id '_geom.model_id'
_definition.update 2025-06-04
_description.text
;
A code identifying the model to which the geometry relates.
;
_name.category_id geom
_name.object_id model_id
_name.linked_item_id '_model.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_GEOM_ANGLE
_definition.id GEOM_ANGLE
_definition.scope Category
_definition.class Loop
_definition.update 2025-06-04
_description.text
;
The CATEGORY of data items used to specify the geometry angles in the
structural model as derived from the atomic sites.
;
_name.category_id GEOM
_name.object_id GEOM_ANGLE
loop_
_category_key.name
'_geom_angle.atom_site_label_1'
'_geom_angle.atom_site_label_2'
'_geom_angle.atom_site_label_3'
'_geom_angle.model_id'
'_geom_angle.site_symmetry_1'
'_geom_angle.site_symmetry_2'
'_geom_angle.site_symmetry_3'
save_
save_geom_angle.model_id
_definition.id '_geom_angle.model_id'
_definition.update 2025-06-04
_description.text
;
A code identifying the model to which the geometry relates.
;
_name.category_id geom_angle
_name.object_id model_id
_name.linked_item_id '_model.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_GEOM_BOND
_definition.id GEOM_BOND
_definition.scope Category
_definition.class Loop
_definition.update 2025-06-04
_description.text
;
The CATEGORY of data items used to specify the geometry bonds in the