cif-core
type: Ontology
imports: cif-ddl.ttl
comment: Created by: Emanuele Ghedini emanuele.ghedini@unibo.it Jesper Friis jesper.friis@sintef.no

CELL
type: Class
subclass of: EXPTL
definition.id: CELL
definition.scope: Category
definition.scope: Set
definition.update: 2012-11-22
description.text: The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement.
name.category id: EXPTL
name.object id: CELL

CIF CORE
type: Class
subclass of: CORE DIC
definition.class: Head
definition.id: CIF_CORE
definition.scope: Category
definition.update: 2014-06-18
description.text: The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies.
name.category id: CORE_DIC
name.object id: CIF_CORE

CORE DIC
type: Class
subclass of: DictionaryDefinedItem
description.text: The CIF_CORE dictionary records all the CORE data items defined and used with in the Crystallographic Information Framework (CIF).
dictionary.class: Instance
dictionary.date: 2021-03-03
dictionary.ddl conformance: 3.14.0
dictionary.namespace: CifCore
dictionary.title: CORE_DIC
dictionary.uri: https://raw.githubusercontent.com/COMCIFS/cif_core/cif2-conversion/cif_core.dic
dictionary.version: 3.0.14

DIFFRACTION
type: Class
subclass of: CIF CORE
definition.class: Set
definition.id: DIFFRACTION
definition.scope: Category
definition.update: 2012-11-26
description.text: The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF).
name.category id: CIF_CORE
name.object id: DIFFRACTION

DIFFRN
type: Class
subclass of: DIFFRACTION
definition.class: Set
definition.id: DIFFRN
definition.scope: Category
definition.update: 2012-12-13
description.text: The CATEGORY of data items used to describe the diffraction experiment.
name.category id: DIFFRACTION
name.object id: DIFFRN

EXPTL
type: Class
subclass of: CIF CORE
definition.class: Set
definition.id: EXPTL
definition.scope: Category
definition.update: 2012-11-22
description.text: The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used.
name.category id: CIF_CORE
name.object id: EXPTL

SPACE GROUP SYMOP
type: Class
subclass of: SPACE GROUP
category.key id: _space_group_symop.id
definition.class: Loop
definition.id: SPACE_GROUP_SYMOP
definition.scope: Category
definition.update: 2016-05-10
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

CELL MEASUREMENT
type: Class
subclass of: CELL
definition.class: Set
definition.id: CELL_MEASUREMENT
definition.scope: Category
definition.update: 2012-11-22
description.text: The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell.
name.category id: CELL
name.object id: CELL_MEASUREMENT

cell.length a
type: Class
subclass of: CELL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single
definition.id: _cell.length_a
definition.update: 2014-06-08
description.text: The length of each cell axis.
enumeration.range: 1.:
import.get: [{'save':cell_length 'file':templ_attr.cif}]
name.category id: cell
name.object id: length_a
type.contents: Real
type.source: Recorded
units.code: angstroms
loop:
  alias.definition id: _cell_length_a
type:container: Single
type:purpose: Measurand

cell.length b
type: Class
subclass of: CELL
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single
definition.id: _cell.length_b
definition.update: 2014-06-08
description.text: The length of each cell axis.
enumeration.range: 1.:
import.get: [{'save':cell_length 'file':templ_attr.cif}]
name.category id: cell
name.object id: length_b
type.contents: Real
type.source: Recorded
units.code: angstroms
loop:
  alias.definition id: _cell_length_b
type:container: Single
type:purpose: Measurand

cell.length c
type: Class
subclass of: CELL
definition.id: _cell.length_c
definition.update: 2014-06-08
description.text: The length of each cell axis.
enumeration.range: 1.:
import.get: [{'save':cell_length 'file':templ_attr.cif}]
name.category id: cell
name.object id: length_c
type.contents: Real
type.source: Recorded
units.code: angstroms
loop:
  alias.definition id: _cell_length_c
type:container: Single
type:purpose: Measurand

diffrn.ambient environment
type: Class
subclass of: DIFFRN
subclass of: Describe
subclass of: Recorded
subclass of: Single
subclass of: Text
alias.definition id: _diffrn_ambient_environment
definition.id: _diffrn.ambient_environment
definition.update: 2012-11-26
description.text: The gas or liquid environment of the crystal sample, if not air.
name.category id: diffrn
name.object id: ambient_environment
type.contents: Text
type.source: Recorded
loop:
  description example.case: He
  description example.case: mother liquor
  description example.case: vacuum
type:container: Single
type:purpose: Describe

diffrn.ambient pressure
type: Class
subclass of: DIFFRN
subclass of: Measurand
subclass of: Real
subclass of: Recorded
subclass of: Single
alias.definition id: _diffrn_ambient_pressure
definition.id: _diffrn.ambient_pressure
definition.update: 2012-11-26
description.text: Mean hydrostatic pressure at which intensities were measured.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_pressure
type.contents: Real
type.source: Recorded
units.code: kilopascals
type:container: Single
type:purpose: Measurand

diffrn.ambient pressure gt
type: Class
subclass of: DIFFRN
subclass of: Number
subclass of: Real
subclass of: Recorded
subclass of: Single
alias.definition id: _diffrn_ambient_pressure_gt
definition.id: _diffrn.ambient_pressure_gt
definition.update: 2012-12-13
description.text: Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible.
enumeration.range: 0.0:
name.category id: diffrn
name.object id: ambient_pressure_gt
type.contents: Real
type.source: Recorded
units.code: kilopascals
type:container: Single
type:purpose: Number

space group symop.id
type: Class
subclass of: SPACE GROUP SYMOP
subclass of: Assigned
subclass of: Integer
subclass of: Number
subclass of: Single
definition.id: _space_group_symop.id
definition.update: 2021-03-01
description.text: Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1.
enumeration.range: 1:
name.category id: space_group_symop
name.object id: id
type.contents: Integer
type.source: Assigned
units.code: none
loop:
  alias.definition id: _space_group_symop_id
  alias.definition id: _symmetry_equiv.pos_site_id
  alias.definition id: _symmetry_equiv_pos_site_id
loop:
  method.expression: _space_group_symop.id = Current_Row(space_group_symop) + 1
  method.purpose: Evaluation
type:container: Single
type:purpose: Number

space group symop.operation xyz
type: Class
subclass of: SPACE GROUP SYMOP
subclass of: Encode
subclass of: Recorded
subclass of: Single
subclass of: Text
definition.id: _space_group_symop.operation_xyz
definition.update: 2016-05-13
description.text: A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used.
name.category id: space_group_symop
name.object id: operation_xyz
type.contents: Text
type.source: Recorded
loop:
  description example.case: x,1/2-y,1/2+z
  description example.detail: glide reflection through the plane (x,1/4,z) with glide vector (1/2)c
loop:
  alias.definition id: _space_group_symop_operation_xyz
  alias.definition id: _symmetry_equiv.pos_as_xyz
  alias.definition id: _symmetry_equiv_pos_as_xyz
type:container: Single
type:purpose: Encode

i0
type: NamedIndividual
type: DataBlock
has CIF direct part: i1
has CIF direct part: i2
has CIF direct part: i3
has CIF direct part: i4
comment: data_my_awesome_crystal _cell_length_a 1.00(1) _cell_length_b 2.00(2) _cell_length_c 3.00(3)

i1
type: NamedIndividual
type: DataBlockName
has unique value: _my_awesome_crystal

i2
type: NamedIndividual
type: cell.length a
has unique value: 1.0

i3
type: NamedIndividual
type: cell.length b
has unique value: 2.00

i4
type: NamedIndividual
type: cell.length c
has unique value: 3.0

o00
type: NamedIndividual
type: Loop
has CIF direct part: o01
has CIF direct part: o02
has CIF direct part: o03
has CIF direct part: o04
comment: loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z

o05
type: NamedIndividual
type: space group symop.id
has unique value: 1

o06
type: NamedIndividual
type: space group symop.operation xyz
has unique value: x,y,z

o07
type: NamedIndividual
type: space group symop.id
has unique value: 2

o08
type: NamedIndividual
type: space group symop.operation xyz
has unique value: -x,-y,-z

o09
type: NamedIndividual
type: space group symop.id
has unique value: 3

o10
type: NamedIndividual
type: space group symop.operation xyz
has unique value: -x,1/2+y,1/2-z

o11
type: NamedIndividual
type: space group symop.id
has unique value: 4

o12
type: NamedIndividual
type: space group symop.operation xyz
has unique value: x,1/2-y,1/2+z