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cif_mag.dic
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cif_mag.dic
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#\#CIF_2.0
######################################################################
# #
# MAGNETIC CIF DICTIONARY #
# #
######################################################################
data_CIF_MAG
_dictionary.title CIF_MAG
_dictionary.class Instance
_dictionary.version 0.9.9
_dictionary.date 2024-05-17
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/magnetic_dic/main/cif_mag.dic
_dictionary.ddl_conformance 4.1.0
_dictionary.namespace CifCore
_description.text
;
The magnetic CIF dictionary is an extension to the core CIF dictionary.
It defines datanames for describing magnetic structures.
;
save_CIF_MAG_HEAD
_definition.id CIF_MAG_HEAD
_definition.scope Category
_definition.class Head
_definition.update 2024-05-17
_description.text
;
The CIF_MAG_HEAD category is the top-level category for all categories
in the CIF_MAG dictionary. Head categories from other dictionaries are
reparented to this category.
;
_name.category_id CIF_MAG
_name.object_id CIF_MAG_HEAD
_import.get
[{'dupl':Ignore 'file':cif_ms.dic 'mode':Full 'save':CIF_MS_HEAD}]
save_
save_ATOM_SITE_FOURIER_WAVE_VECTOR
_definition.id ATOM_SITE_FOURIER_WAVE_VECTOR
_definition.scope Category
_definition.class Loop
_definition.update 2024-05-17
_description.text
;
Data items in the ATOM_SITE_FOURIER_WAVE_VECTOR category record
details about the wave vectors of the Fourier terms used in the
structural model. This category is fully defined in the modulated
structures dictionary.
;
_name.category_id CIF_MAG_HEAD
_name.object_id ATOM_SITE_FOURIER_WAVE_VECTOR
_category_key.name '_atom_site_Fourier_wave_vector.seq_id'
loop_
_description_example.case
_description_example.detail
;
loop_
_cell_wave_vector.seq_id
_cell_wave_vector.x
_cell_wave_vector.y
_cell_wave_vector.z
1 0.30000 0.30000 0.00000
2 -0.60000 0.30000 0.00000
loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.x
_atom_site_Fourier_wave_vector.y
_atom_site_Fourier_wave_vector.z
_atom_site_Fourier_wave_vector.q_coeff
1 -0.30000 0.60000 0.00000 [1 1]
2 -0.60000 0.30000 0.00000 [0 1]
3 -0.30000 -0.30000 0.00000 [-1 0]
;
;
Example 1 - Hypothetical example showing the modulation wave vector
components expressed using the array data item
_atom_site_Fourier_wave_vector.q_coeff.
;
;
loop_
_cell_wave_vector.seq_id
_cell_wave_vector.x
_cell_wave_vector.y
_cell_wave_vector.z
1 0.30000 0.30000 0.00000
2 -0.60000 0.30000 0.00000
loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.x
_atom_site_Fourier_wave_vector.y
_atom_site_Fourier_wave_vector.z
_atom_site_Fourier_wave_vector.q1_coeff
_atom_site_Fourier_wave_vector.q2_coeff
1 -0.30000 0.60000 0.00000 1 1
2 -0.60000 0.30000 0.00000 0 1
3 -0.30000 -0.30000 0.00000 -1 0
;
;
Example 2 - As example 1, but using separate data items for each
individual component of the modulation wave vector.
;
save_
save_atom_site_fourier_wave_vector.q1_coeff
_definition.id '_atom_site_Fourier_wave_vector.q1_coeff'
_alias.definition_id '_atom_site_Fourier_wave_vector_q1_coeff'
_definition.update 2016-06-21
_description.text
;
For a given incommensurate modulation that contributes to the
structure, the wave vector of the modulation can be expressed as an
integer linear combination of the d independent wave vectors that
define the (3+d)-dimensional superspace. The q1_coeff tag holds the
integer coefficient of the contribution of the first independent wave
vector, the q2_coeff tag holds the integer coefficient of the
contribution of the second independent wave vector, and so on. At the
time of this writing, no examples with more than three independent
wave vectors are known, though there is no theoretical limit to the
number that could occur. These tags are not explicitly magnetic; they
are equally applicable to any incommensurate modulation.
;
_name.category_id atom_site_Fourier_wave_vector
_name.object_id q1_coeff
_type.purpose Describe
_type.source Assigned
_type.container Single
_type.contents Integer
_units.code none
_method.purpose Evaluation
_method.expression
;
with a as atom_site_Fourier_wave_vector
a.q1_coeff = a.q_coeff[0]
;
save_
save_atom_site_fourier_wave_vector.q2_coeff
_definition.id '_atom_site_Fourier_wave_vector.q2_coeff'
_alias.definition_id '_atom_site_Fourier_wave_vector_q2_coeff'
_definition.update 2016-06-21
_description.text
;
For a given incommensurate modulation that contributes to the
structure, the wave vector of the modulation can be expressed as an
integer linear combination of the d independent wave vectors that
define the (3+d)-dimensional superspace. The q1_coeff tag holds the
integer coefficient of the contribution of the first independent wave
vector, the q2_coeff tag holds the integer coefficient of the
contribution of the second independent wave vector, and so on. At the
time of this writing, no examples with more than three independent
wave vectors are known, though there is no theoretical limit to the
number that could occur. These tags are not explicitly magnetic; they
are equally applicable to any incommensurate modulation.
;
_name.category_id atom_site_Fourier_wave_vector
_name.object_id q2_coeff
_type.purpose Describe
_type.source Assigned
_type.container Single
_type.contents Integer
_units.code none
_method.purpose Evaluation
_method.expression
;
with a as atom_site_Fourier_wave_vector
a.q2_coeff = a.q_coeff[1]
;
save_
save_atom_site_fourier_wave_vector.q3_coeff
_definition.id '_atom_site_Fourier_wave_vector.q3_coeff'
_alias.definition_id '_atom_site_Fourier_wave_vector_q3_coeff'
_definition.update 2024-02-07
_description.text
;
For a given incommensurate modulation that contributes to the
structure, the wave vector of the modulation can be expressed as an
integer linear combination of the d independent wave vectors that
define the (3+d)-dimensional superspace. The q1_coeff tag holds the
integer coefficient of the contribution of the first independent wave
vector, the q2_coeff tag holds the integer coefficient of the
contribution of the second independent wave vector, and so on. At the
time of this writing, no examples with more than three independent
wave vectors are known, though there is no theoretical limit to the
number that could occur. These tags are not explicitly magnetic; they
are equally applicable to any incommensurate modulation.
;
_name.category_id atom_site_Fourier_wave_vector
_name.object_id q3_coeff
_type.purpose Describe
_type.source Assigned
_type.container Single
_type.contents Integer
_units.code none
_method.purpose Evaluation
_method.expression
;
with a as atom_site_Fourier_wave_vector
a.q3_coeff = a.q_coeff[2]
;
save_
save_atom_site_fourier_wave_vector.q_coeff
_definition.id '_atom_site_Fourier_wave_vector.q_coeff'
_alias.definition_id '_atom_site_Fourier_wave_vector_q_coeff'
_definition.update 2016-06-21
_description.text
;
For a given incommensurate modulation that contributes to the
structure, the wave vector of the modulation can be expressed as an
integer linear combination of the d independent wave vectors that
define the (3+d)-dimensional superspace. This tag holds each of
the integer coefficients as an array. At the
time of this writing, no examples with more than three independent
wave vectors are known, though there is no theoretical limit to the
number that could occur. These tags are not explicitly magnetic; they
are equally applicable to any incommensurate modulation.
;
_name.category_id atom_site_Fourier_wave_vector
_name.object_id q_coeff
_type.purpose Describe
_type.source Assigned
_type.container Array
_type.dimension '[]'
_type.contents Integer
_units.code none
save_
save_ATOM_SITE_MOMENT
_definition.id ATOM_SITE_MOMENT
_definition.scope Category
_definition.class Loop
_definition.update 2016-05-24
_description.text
;
This category provides a loop for presenting the magnetic moments
of atoms in one of several coordinate systems. This is a child
category of the ATOM_SITE category, so that the magnetic moments
can either be listed alongside the non-magnetic atom properties
in the main ATOM_SITE loop, or be listed in a separate loop.
;
_name.category_id ATOM_SITE
_name.object_id ATOM_SITE_MOMENT
_category_key.name '_atom_site_moment.label'
save_
save_atom_site_moment.cartn
_definition.id '_atom_site_moment.Cartn'
_alias.definition_id '_atom_site_moment_Cartn'
_definition.update 2016-05-24
_description.text
;
The atom-site magnetic-moment vector specified according to a set
of orthogonal Cartesian axes where x||a and z||c* with y
completing a right-hand set.
;
_name.category_id atom_site_moment
_name.object_id Cartn
_type.purpose Measurand
_type.source Assigned
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code Bohr_magnetons
_method.purpose Evaluation
_method.expression
;
with a as atom_site_moment
a.Cartn = [a.Cartn_x,a.Cartn_y,a.Cartn_z]
;
save_
save_atom_site_moment.cartn_su
_definition.id '_atom_site_moment.Cartn_su'
_alias.definition_id '_atom_site_moment_Cartn_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.Cartn.
;
_name.category_id atom_site_moment
_name.object_id Cartn_su
_name.linked_item_id '_atom_site_moment.Cartn'
_type.purpose SU
_type.source Related
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.cartn_x
_definition.id '_atom_site_moment.Cartn_x'
_alias.definition_id '_atom_site_moment_Cartn_x'
_definition.update 2016-05-24
_description.text
;
The x component of the atom-site magnetic-moment vector
(see _atom_site_moment.Cartn).
;
_name.category_id atom_site_moment
_name.object_id Cartn_x
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.cartn_x_su
_definition.id '_atom_site_moment.Cartn_x_su'
_alias.definition_id '_atom_site_moment_Cartn_x_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.Cartn_x.
;
_name.category_id atom_site_moment
_name.object_id Cartn_x_su
_name.linked_item_id '_atom_site_moment.Cartn_x'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.cartn_y
_definition.id '_atom_site_moment.Cartn_y'
_alias.definition_id '_atom_site_moment_Cartn_y'
_definition.update 2016-05-24
_description.text
;
The y component of the atom-site magnetic-moment vector
(see _atom_site_moment.Cartn).
;
_name.category_id atom_site_moment
_name.object_id Cartn_y
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.cartn_y_su
_definition.id '_atom_site_moment.Cartn_y_su'
_alias.definition_id '_atom_site_moment_Cartn_y_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.Cartn_y.
;
_name.category_id atom_site_moment
_name.object_id Cartn_y_su
_name.linked_item_id '_atom_site_moment.Cartn_y'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.cartn_z
_definition.id '_atom_site_moment.Cartn_z'
_alias.definition_id '_atom_site_moment_Cartn_z'
_definition.update 2016-05-24
_description.text
;
The z component of the atom-site magnetic-moment vector
(see _atom_site_moment.Cartn).
;
_name.category_id atom_site_moment
_name.object_id Cartn_z
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.cartn_z_su
_definition.id '_atom_site_moment.Cartn_z_su'
_alias.definition_id '_atom_site_moment_Cartn_z_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.Cartn_z.
;
_name.category_id atom_site_moment
_name.object_id Cartn_z_su
_name.linked_item_id '_atom_site_moment.Cartn_z'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.crystalaxis
_definition.id '_atom_site_moment.crystalaxis'
_alias.definition_id '_atom_site_moment_crystalaxis'
_definition.update 2016-05-24
_description.text
;
The atom-site magnetic-moment vector specified using components
parallel to each of the unit-cell axes. This is the recommended
coordinate system for most magnetic structures.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis
_type.purpose Measurand
_type.source Assigned
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code Bohr_magnetons
_method.purpose Evaluation
_method.expression
;
with a as atom_site_moment
a.crystalaxis = [a.crystalaxis_x,a.crystalaxis_y,a.crystalaxis_z]
;
save_
save_atom_site_moment.crystalaxis_su
_definition.id '_atom_site_moment.crystalaxis_su'
_alias.definition_id '_atom_site_moment_crystalaxis_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.crystalaxis.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_su
_name.linked_item_id '_atom_site_moment.crystalaxis'
_type.purpose SU
_type.source Related
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.crystalaxis_x
_definition.id '_atom_site_moment.crystalaxis_x'
_alias.definition_id '_atom_site_moment_crystalaxis_x'
_definition.update 2016-05-24
_description.text
;
The component of the atom-site magnetic-moment vector parallel to the first
unit-cell axis. See _atom_site_moment.crystalaxis.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_x
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.crystalaxis_x_su
_definition.id '_atom_site_moment.crystalaxis_x_su'
_alias.definition_id '_atom_site_moment_crystalaxis_x_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.crystalaxis_x.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_x_su
_name.linked_item_id '_atom_site_moment.crystalaxis_x'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.crystalaxis_y
_definition.id '_atom_site_moment.crystalaxis_y'
_alias.definition_id '_atom_site_moment_crystalaxis_y'
_definition.update 2016-05-24
_description.text
;
The component of the atom-site magnetic-moment vector parallel to the second
unit-cell axis. See _atom_site_moment.crystalaxis.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_y
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.crystalaxis_y_su
_definition.id '_atom_site_moment.crystalaxis_y_su'
_alias.definition_id '_atom_site_moment_crystalaxis_y_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.crystalaxis_y.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_y_su
_name.linked_item_id '_atom_site_moment.crystalaxis_y'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.crystalaxis_z
_definition.id '_atom_site_moment.crystalaxis_z'
_alias.definition_id '_atom_site_moment_crystalaxis_z'
_definition.update 2016-05-24
_description.text
;
The component of the atom-site magnetic-moment vector parallel to the third
unit-cell axis. See _atom_site_moment.crystalaxis.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_z
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.crystalaxis_z_su
_definition.id '_atom_site_moment.crystalaxis_z_su'
_alias.definition_id '_atom_site_moment_crystalaxis_z_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.crystalaxis_z.
;
_name.category_id atom_site_moment
_name.object_id crystalaxis_z_su
_name.linked_item_id '_atom_site_moment.crystalaxis_z'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.label
_definition.id '_atom_site_moment.label'
_alias.definition_id '_atom_site_moment_label'
_name.category_id atom_site_moment
_name.object_id label
_import.get [{'file':templ_attr.cif 'save':atom_site_id}]
save_
save_atom_site_moment.magnitude
_definition.id '_atom_site_moment.magnitude'
_alias.definition_id '_atom_site_moment_magnitude'
_definition.update 2018-07-18
_description.text
;
The magnitude of a magnetic-moment vector.
;
_name.category_id atom_site_moment
_name.object_id magnitude
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.magnitude_su
_definition.id '_atom_site_moment.magnitude_su'
_alias.definition_id '_atom_site_moment_magnitude_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.magnitude.
;
_name.category_id atom_site_moment
_name.object_id magnitude_su
_name.linked_item_id '_atom_site_moment.magnitude'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.modulation_flag
_definition.id '_atom_site_moment.modulation_flag'
_alias.definition_id '_atom_site_moment_modulation_flag'
_definition.update 2016-05-24
_description.text
;
A code that signals whether the structural model includes the
modulation of the magnetic moment of a given atom site.
;
_name.category_id atom_site_moment
_name.object_id modulation_flag
_type.purpose State
_type.source Assigned
_type.container Single
_type.contents Word
loop_
_enumeration_set.state
_enumeration_set.detail
yes 'magnetic modulation'
y 'abbreviation for "yes"'
no 'no magnetic modulation'
n 'abbreviation for "no"'
save_
save_atom_site_moment.refinement_flags_magnetic
_definition.id '_atom_site_moment.refinement_flags_magnetic'
_alias.definition_id '_atom_site_moment_refinement_flags_magnetic'
_definition.update 2016-05-24
_description.text
;
The constraints/restraints placed on the magnetic moment during
model refinement.
;
_name.category_id atom_site_moment
_name.object_id refinement_flags_magnetic
_type.purpose State
_type.source Assigned
_type.container Single
_type.contents Word
loop_
_enumeration_set.state
_enumeration_set.detail
. 'no constraint on magnetic moment'
S 'special-position constraint on magnetic moment'
M 'modulus restraint on magnetic moment'
A 'direction restraints on magnetic moment'
SM 'superposition of S and M constraints/restraints'
SA 'superposition of S and A constraints/restraints'
MA 'superposition of M and A constraints/restraints'
SMA 'superposition of S, M and A constraints/restraints'
save_
save_atom_site_moment.spherical_azimuthal
_definition.id '_atom_site_moment.spherical_azimuthal'
_alias.definition_id '_atom_site_moment_spherical_azimuthal'
_definition.update 2023-06-01
_description.text
;
The azimuthal angle of the atom-site magnetic-moment vector
specified in spherical coordinates relative to a set of
orthogonal Cartesian axes where x||a and z||c* with y completing
a right-hand set. The azimuthal angle is a right-handed rotation
around the +z axis starting from the +x side of the x-z plane.
;
_name.category_id atom_site_moment
_name.object_id spherical_azimuthal
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.range 0.0:360
_units.code degrees
save_
save_atom_site_moment.spherical_azimuthal_su
_definition.id '_atom_site_moment.spherical_azimuthal_su'
_alias.definition_id '_atom_site_moment_spherical_azimuthal_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.spherical_azimuthal.
;
_name.category_id atom_site_moment
_name.object_id spherical_azimuthal_su
_name.linked_item_id '_atom_site_moment.spherical_azimuthal'
_units.code degrees
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.spherical_modulus
_definition.id '_atom_site_moment.spherical_modulus'
_alias.definition_id '_atom_site_moment_spherical_modulus'
_definition.update 2016-05-24
_description.text
;
The modulus of the atom-site magnetic-moment vector specified in
spherical coordinates relative to a set of orthogonal Cartesian
axes where x||a and z||c* with y completing a right-hand set.
;
_name.category_id atom_site_moment
_name.object_id spherical_modulus
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code Bohr_magnetons
save_
save_atom_site_moment.spherical_modulus_su
_definition.id '_atom_site_moment.spherical_modulus_su'
_alias.definition_id '_atom_site_moment_spherical_modulus_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.spherical_modulus.
;
_name.category_id atom_site_moment
_name.object_id spherical_modulus_su
_name.linked_item_id '_atom_site_moment.spherical_modulus'
_units.code Bohr_magnetons
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.spherical_polar
_definition.id '_atom_site_moment.spherical_polar'
_alias.definition_id '_atom_site_moment_spherical_polar'
_definition.update 2023-06-01
_description.text
;
The polar angle of the atom-site magnetic-moment vector specified
in spherical coordinates relative to a set of orthogonal
Cartesian axes where x||a and z||c* with y completing a
right-hand set. The polar angle is measured relative to the +z axis.
;
_name.category_id atom_site_moment
_name.object_id spherical_polar
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.range 0.0:180.0
_units.code degrees
save_
save_atom_site_moment.spherical_polar_su
_definition.id '_atom_site_moment.spherical_polar_su'
_alias.definition_id '_atom_site_moment_spherical_polar_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_moment.spherical_polar.
;
_name.category_id atom_site_moment
_name.object_id spherical_polar_su
_name.linked_item_id '_atom_site_moment.spherical_polar'
_units.code degrees
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_moment.symmform
_definition.id '_atom_site_moment.symmform'
_alias.definition_id '_atom_site_moment_symmform'
_definition.update 2016-05-24
_description.text
;
A symbolic expression that indicates the symmetry-restricted form
of the components of the magnetic-moment vector of the atom.
Unlike the positional coordinates of an atom, its magnetic moment
has no translational component to be represented.
;
_name.category_id atom_site_moment
_name.object_id symmform
_type.purpose Describe
_type.source Assigned
_type.container Single
_type.contents Text
loop_
_description_example.case
_description_example.detail
mx,my,mz
;
no symmetry restrictions
;
mx,-mx,0
;
y component equal and opposite to x component
with z component zero
;
mx,0,mz
;
y component zero
;
save_
save_ATOM_SITE_ROTATION
_definition.id ATOM_SITE_ROTATION
_definition.scope Category
_definition.class Loop
_definition.update 2018-07-18
_description.text
;
This category provides a loop for presenting atom-site axial-vector
rotations in several coordinate systems. Such axial vectors can
be applied to describe the rotations of molecular or polyhedral
rigid bodies about their pivot atoms or sites, though the use of this
category to describe patterns of rotations does not require that
the rigid bodies be explicitly defined. Because magnetic moments
and rotations are both axial rather than polar vectors, their
descriptive requirements are highly analogous, except that static
rotations are insensitive to time-reversal, so that normal (non-magnetic)
symmetry groups are appropriate. This is a child category
of the ATOM_SITE category, though pivot-site rotations will typically
be listed in a separate loop; the category items mirror those defined
for the ATOM_SITE_MOMENT category.
;
_name.category_id ATOM_SITE
_name.object_id ATOM_SITE_ROTATION
_category_key.name '_atom_site_rotation.label'
save_
save_atom_site_rotation.cartn
_definition.id '_atom_site_rotation.Cartn'
_alias.definition_id '_atom_site_rotation_Cartn'
_definition.update 2018-07-18
_description.text
;
The atom-site rotation vector specified according to a set
of orthogonal Cartesian axes where x||a and z||c* with y
completing a right-hand set.
;
_name.category_id atom_site_rotation
_name.object_id Cartn
_type.purpose Measurand
_type.source Assigned
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code radians
_method.purpose Evaluation
_method.expression
;
with a as atom_site_rotation
a.Cartn = [a.Cartn_x,a.Cartn_y,a.Cartn_z]
;
save_
save_atom_site_rotation.cartn_su
_definition.id '_atom_site_rotation.Cartn_su'
_alias.definition_id '_atom_site_rotation_Cartn_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_rotation.Cartn.
;
_name.category_id atom_site_rotation
_name.object_id Cartn_su
_name.linked_item_id '_atom_site_rotation.Cartn'
_type.purpose SU
_type.source Related
_type.container Matrix
_type.dimension '[3]'
_type.contents Real
_units.code radians
save_
save_atom_site_rotation.cartn_x
_definition.id '_atom_site_rotation.Cartn_x'
_alias.definition_id '_atom_site_rotation_Cartn_x'
_definition.update 2018-07-18
_description.text
;
The x component of the atom-site rotation vector
(see _atom_site_rotation.Cartn).
;
_name.category_id atom_site_rotation
_name.object_id Cartn_x
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code radians
save_
save_atom_site_rotation.cartn_x_su
_definition.id '_atom_site_rotation.Cartn_x_su'
_alias.definition_id '_atom_site_rotation_Cartn_x_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_rotation.Cartn_x.
;
_name.category_id atom_site_rotation
_name.object_id Cartn_x_su
_name.linked_item_id '_atom_site_rotation.Cartn_x'
_units.code radians
_import.get [{'file':templ_attr.cif 'save':general_su}]
save_
save_atom_site_rotation.cartn_y
_definition.id '_atom_site_rotation.Cartn_y'
_alias.definition_id '_atom_site_rotation_Cartn_y'
_definition.update 2018-07-18
_description.text
;
The y component of the atom-site rotation vector
(see _atom_site_rotation.Cartn).
;
_name.category_id atom_site_rotation
_name.object_id Cartn_y
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code radians
save_
save_atom_site_rotation.cartn_y_su
_definition.id '_atom_site_rotation.Cartn_y_su'
_alias.definition_id '_atom_site_rotation_Cartn_y_su'
_definition.update 2024-04-03
_description.text
;
Standard uncertainty of _atom_site_rotation.Cartn_y.