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CIF dictionary

Version 0.9.9 (2023-01-17)

The magnetic CIF dictionary is an extension to the core CIF dictionary. It defines datanames for describing magnetic structures.

Category tree view of data-item definitions

ATOM_SITE_FOURIER_WAVE_VECTOR

CIF

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.

Examples:

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]

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

save_atom_site_Fourier_wave_vector

_definition.id                          atom_site_Fourier_wave_vector
_name.object_id                         atom_site_Fourier_wave_vector
_name.category_id                       MS_GROUP
_definition.update                      2016-05-24
_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.
;
_definition.scope                       Category
_definition.class                       Loop
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 1 - As example 1, but using separate data items for each
    individual component of the modulation wave vector.
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
save_

_atom_site_Fourier_wave_vector.q1_coeff

CIF

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.

save__atom_site_Fourier_wave_vector.q1_coeff
_definition.id                         '_atom_site_Fourier_wave_vector.q1_coeff'
_name.category_id                       atom_site_Fourier_wave_vector
_name.object_id                         q1_coeff
loop_
  _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.
;
_type.contents                          Integer
_type.container                         Single
loop_
  _method.purpose
  _method.expression
  Evaluation
;
    with a as atom_site_Fourier_wave_vector
    a.q1_coeff = a.q_coeff[0]
;
save_

_atom_site_Fourier_wave_vector.q2_coeff

CIF

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.

save__atom_site_Fourier_wave_vector.q2_coeff
_definition.id                         '_atom_site_Fourier_wave_vector.q2_coeff'
_name.category_id                       atom_site_Fourier_wave_vector
_name.object_id                         q2_coeff
loop_
  _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.
;
_type.contents                          Integer
_type.container                         Single
loop_
  _method.purpose
  _method.expression
  Evaluation
;
    with a as atom_site_Fourier_wave_vector
    a.q2_coeff = a.q_coeff[1]
;

save_

_atom_site_Fourier_wave_vector.q3_coeff

CIF

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.

save__atom_site_Fourier_wave_vector.q3_coeff
_definition.id                         '_atom_site_Fourier_wave_vector.q3_coeff'
_name.category_id                       atom_site_Fourier_wave_vector
_name.object_id                         q3_coeff
loop_
  _alias.definition_id                 '_atom_site_Fourier_wave_vector_q3_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.
;
_type.contents                          Integer
_type.container                         Single
save_

_atom_site_Fourier_wave_vector.q_coeff

CIF

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.

save__atom_site_Fourier_wave_vector.q_coeff

_definition.id                          '_atom_site_Fourier_wave_vector.q_coeff'
_name.category_id                       atom_site_Fourier_wave_vector
_name.object_id                         q_coeff
loop_
  _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.
;
_type.contents                          Integer
_type.container                         Array
_type.dimension                         []
save_

ATOM_SITE_MOMENT_SPECIAL_FUNC

CIF

Data items in the ATOM_SITE_MOMENT_SPECIAL_FUNC category record
details about the magnetic modulation of an atom site in a
modulated structure when it is not described by Fourier series.
Special functions are effective in some cases where the
modulations are highly anharmonic, since the number of parameters
is drastically reduced. However, they are in general
discontinuous or with discontinuous derivatives and therefore
these functions describe an ideal situation that never occurs in
a real modulated crystal. Up to now, only a few types of special
functions have been used and all of them come from the JANA suite
of programs. Although this approach is far from being general, it
has the advantage that the functions are tightly defined and
therefore the relevant parameters can be  calculated easily. In
this dictionary, only the special functions  available in
JANA2000 have been included. These are:  (1) Sawtooth functions
for atomic displacive modulation along x, y and z.  (2)
Crenel functions for the occupational modulation of atoms
and rigid groups. Both of these only apply to
one-dimensional modulated structures.

Analogous tags: _atom_site_displace_special_func.*,
_atom_site_occ_special_func.*

save_atom_site_moment_special_func

_definition.id                          atom_site_moment_special_func
_name.category_id                       MAGNETIC
_name.object_id                         atom_site_moment_special_func
_definition.update                      2016-05-24
_description.text                       
;
     Data items in the ATOM_SITE_MOMENT_SPECIAL_FUNC category record
     details about the magnetic modulation of an atom site in a
     modulated structure when it is not described by Fourier series.
     Special functions are effective in some cases where the
     modulations are highly anharmonic, since the number of parameters
     is drastically reduced. However, they are in general
     discontinuous or with discontinuous derivatives and therefore
     these functions describe an ideal situation that never occurs in
     a real modulated crystal. Up to now, only a few types of special
     functions have been used and all of them come from the JANA suite
     of programs. Although this approach is far from being general, it
     has the advantage that the functions are tightly defined and
     therefore the relevant parameters can be  calculated easily. In
     this dictionary, only the special functions  available in
     JANA2000 have been included. These are:  (1) Sawtooth functions
     for atomic displacive modulation along x, y and z.  (2)
     Crenel functions for the occupational modulation of atoms
     and rigid groups. Both of these only apply to
     one-dimensional modulated structures.

     Analogous tags: _atom_site_displace_special_func.*,
     _atom_site_occ_special_func.*
;
_definition.scope                       Category
_definition.class                       Loop
_category.key_id                '_atom_site_moment_special_func.atom_site_label'
loop_
    _category_key.name
                                '_atom_site_moment_special_func.atom_site_label'

save_

_atom_site_moment_special_func.atom_site_label

CIF

This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell.

save__atom_site_moment_special_func.atom_site_label

_definition.id                  '_atom_site_moment_special_func.atom_site_label'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         atom_site_label


    _definition.update           2021-10-25
    _description.text
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
    _name.linked_item_id       '_atom_site.label'
    _type.purpose                Link
    _type.source                 Assigned
    _type.container              Single
    _type.contents               Word
     
# Following have been imported above:
#_import.get [{'save':atom_site_id    'file':templ_attr.cif}]
save_

_atom_site_moment_special_func.sawtooth_ax

CIF

_atom_site_moment_special_func.sawtooth_ items are the
adjustable parameters of a magnetic sawtooth function.    A
magnetic sawtooth function is only used when working    in the
crystal-axis coordinate system.  It is defined    along the
internal space direction as follows:
mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
mz=2*az[(x4-c)/w]

with x4 belonging to the interval [c-(w/2), c+(w/2)], where

ax,    ay and az are the amplitudes (maximum magnetic moments)

along each crystallographic axis, w is its width, x4 is the

internal coordinate and c is the centre of the function in

internal space.  The use of this function is restricted to

one-dimensional modulated structures. For more details,     see

the manual for JANA2000 (Petricek & Dusek, 2000).
Calculated parameters mx, my and mz must be in Bohr-magneton
units and can vary in the range (-infinity,infinity).

Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
The crystallographic computing system. Institute of Physics, Prague,
Czech Republic.

Analogous tags: _atom_site_displace_special_func.sawtooth_*,
_atom_site_occ_special_func.cresnel_*

save__atom_site_moment_special_func.sawtooth_ax

_definition.id                      '_atom_site_moment_special_func.sawtooth_ax'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         sawtooth_ax
loop_
  _alias.definition_id              '_atom_site_moment_special_func_sawtooth_ax'
_definition.update                      2016-05-24
_type.contents                          Real
_type.container                         Single
_type.purpose                           Measurand

_description.text                       
;
     _atom_site_moment_special_func.sawtooth_ items are the
     adjustable parameters of a magnetic sawtooth function.    A
     magnetic sawtooth function is only used when working    in the
     crystal-axis coordinate system.  It is defined    along the
     internal space direction as follows:
     mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
     mz=2*az[(x4-c)/w]
        with x4 belonging to the interval [c-(w/2), c+(w/2)], where
     ax,    ay and az are the amplitudes (maximum magnetic moments)
     along each crystallographic axis, w is its width, x4 is the
     internal coordinate and c is the centre of the function in
     internal space.  The use of this function is restricted to
     one-dimensional modulated structures. For more details,     see
     the manual for JANA2000 (Petricek & Dusek, 2000).
        Calculated parameters mx, my and mz must be in Bohr-magneton
     units and can vary in the range (-infinity,infinity).

     Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
     The crystallographic computing system. Institute of Physics, Prague,
     Czech Republic.

     Analogous tags: _atom_site_displace_special_func.sawtooth_*,
     _atom_site_occ_special_func.cresnel_*
;
_units.code                             Bohr_magnetons

save_

_atom_site_moment_special_func.sawtooth_ay

CIF

_atom_site_moment_special_func.sawtooth_ items are the
adjustable parameters of a magnetic sawtooth function.    A
magnetic sawtooth function is only used when working    in the
crystal-axis coordinate system.  It is defined    along the
internal space direction as follows:
mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
mz=2*az[(x4-c)/w]

with x4 belonging to the interval [c-(w/2), c+(w/2)], where

ax,    ay and az are the amplitudes (maximum magnetic moments)

along each crystallographic axis, w is its width, x4 is the

internal coordinate and c is the centre of the function in

internal space.  The use of this function is restricted to

one-dimensional modulated structures. For more details,     see

the manual for JANA2000 (Petricek & Dusek, 2000).
Calculated parameters mx, my and mz must be in Bohr-magneton
units and can vary in the range (-infinity,infinity).

Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
The crystallographic computing system. Institute of Physics, Prague,
Czech Republic.

Analogous tags: _atom_site_displace_special_func.sawtooth_*,
_atom_site_occ_special_func.cresnel_*

save__atom_site_moment_special_func.sawtooth_ay

_definition.id                      '_atom_site_moment_special_func.sawtooth_ay'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         sawtooth_ay
loop_
  _alias.definition_id              '_atom_site_moment_special_func_sawtooth_ay'
_definition.update                      2016-05-24
_type.contents                          Real
_type.container                         Single
_type.purpose                           Measurand

_description.text                       
;
     _atom_site_moment_special_func.sawtooth_ items are the
     adjustable parameters of a magnetic sawtooth function.    A
     magnetic sawtooth function is only used when working    in the
     crystal-axis coordinate system.  It is defined    along the
     internal space direction as follows:
     mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
     mz=2*az[(x4-c)/w]
        with x4 belonging to the interval [c-(w/2), c+(w/2)], where
     ax,    ay and az are the amplitudes (maximum magnetic moments)
     along each crystallographic axis, w is its width, x4 is the
     internal coordinate and c is the centre of the function in
     internal space.  The use of this function is restricted to
     one-dimensional modulated structures. For more details,     see
     the manual for JANA2000 (Petricek & Dusek, 2000).
        Calculated parameters mx, my and mz must be in Bohr-magneton
     units and can vary in the range (-infinity,infinity).

     Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
     The crystallographic computing system. Institute of Physics, Prague,
     Czech Republic.

     Analogous tags: _atom_site_displace_special_func.sawtooth_*,
     _atom_site_occ_special_func.cresnel_*
;
_units.code                             Bohr_magnetons

save_

_atom_site_moment_special_func.sawtooth_az

CIF

_atom_site_moment_special_func.sawtooth_ items are the
adjustable parameters of a magnetic sawtooth function.    A
magnetic sawtooth function is only used when working    in the
crystal-axis coordinate system.  It is defined    along the
internal space direction as follows:
mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
mz=2*az[(x4-c)/w]

with x4 belonging to the interval [c-(w/2), c+(w/2)], where

ax,    ay and az are the amplitudes (maximum magnetic moments)

along each crystallographic axis, w is its width, x4 is the

internal coordinate and c is the centre of the function in

internal space.  The use of this function is restricted to

one-dimensional modulated structures. For more details,     see

the manual for JANA2000 (Petricek & Dusek, 2000).
Calculated parameters mx, my and mz must be in Bohr-magneton
units and can vary in the range (-infinity,infinity).

Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
The crystallographic computing system. Institute of Physics, Prague,
Czech Republic.

Analogous tags: _atom_site_displace_special_func.sawtooth_*,
_atom_site_occ_special_func.cresnel_*

save__atom_site_moment_special_func.sawtooth_az

_definition.id                      '_atom_site_moment_special_func.sawtooth_az'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         sawtooth_az
loop_
  _alias.definition_id              '_atom_site_moment_special_func_sawtooth_az'
_definition.update                      2016-05-24
_type.contents                          Real
_type.container                         Single
_type.purpose                           Measurand

_description.text                       
;
     _atom_site_moment_special_func.sawtooth_ items are the
     adjustable parameters of a magnetic sawtooth function.    A
     magnetic sawtooth function is only used when working    in the
     crystal-axis coordinate system.  It is defined    along the
     internal space direction as follows:
     mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
     mz=2*az[(x4-c)/w]
        with x4 belonging to the interval [c-(w/2), c+(w/2)], where
     ax,    ay and az are the amplitudes (maximum magnetic moments)
     along each crystallographic axis, w is its width, x4 is the
     internal coordinate and c is the centre of the function in
     internal space.  The use of this function is restricted to
     one-dimensional modulated structures. For more details,     see
     the manual for JANA2000 (Petricek & Dusek, 2000).
        Calculated parameters mx, my and mz must be in Bohr-magneton
     units and can vary in the range (-infinity,infinity).

     Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
     The crystallographic computing system. Institute of Physics, Prague,
     Czech Republic.

     Analogous tags: _atom_site_displace_special_func.sawtooth_*,
     _atom_site_occ_special_func.cresnel_*
;
_units.code                             Bohr_magnetons

save_

_atom_site_moment_special_func.sawtooth_c

CIF

_atom_site_moment_special_func.sawtooth_ items are the
adjustable parameters of a magnetic sawtooth function.    A
magnetic sawtooth function is only used when working    in the
crystal-axis coordinate system.  It is defined    along the
internal space direction as follows:
mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
mz=2*az[(x4-c)/w]

with x4 belonging to the interval [c-(w/2), c+(w/2)], where

ax,    ay and az are the amplitudes (maximum magnetic moments)

along each crystallographic axis, w is its width, x4 is the

internal coordinate and c is the centre of the function in

internal space.  The use of this function is restricted to

one-dimensional modulated structures. For more details,     see

the manual for JANA2000 (Petricek & Dusek, 2000).
Calculated parameters mx, my and mz must be in Bohr-magneton
units and can vary in the range (-infinity,infinity).

Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
The crystallographic computing system. Institute of Physics, Prague,
Czech Republic.

Analogous tags: _atom_site_displace_special_func.sawtooth_*,
_atom_site_occ_special_func.cresnel_*

save__atom_site_moment_special_func.sawtooth_c

_definition.id                       '_atom_site_moment_special_func.sawtooth_c'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         sawtooth_c
loop_
  _alias.definition_id               '_atom_site_moment_special_func_sawtooth_c'
_definition.update                      2016-05-24
_type.contents                          Real
_type.container                         Single
_type.purpose                           Measurand

_description.text                       
;
     _atom_site_moment_special_func.sawtooth_ items are the
     adjustable parameters of a magnetic sawtooth function.    A
     magnetic sawtooth function is only used when working    in the
     crystal-axis coordinate system.  It is defined    along the
     internal space direction as follows:
     mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
     mz=2*az[(x4-c)/w]
        with x4 belonging to the interval [c-(w/2), c+(w/2)], where
     ax,    ay and az are the amplitudes (maximum magnetic moments)
     along each crystallographic axis, w is its width, x4 is the
     internal coordinate and c is the centre of the function in
     internal space.  The use of this function is restricted to
     one-dimensional modulated structures. For more details,     see
     the manual for JANA2000 (Petricek & Dusek, 2000).
        Calculated parameters mx, my and mz must be in Bohr-magneton
     units and can vary in the range (-infinity,infinity).

     Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
     The crystallographic computing system. Institute of Physics, Prague,
     Czech Republic.

     Analogous tags: _atom_site_displace_special_func.sawtooth_*,
     _atom_site_occ_special_func.cresnel_*
;
_units.code                             Bohr_magnetons

save_

_atom_site_moment_special_func.sawtooth_w

CIF

_atom_site_moment_special_func.sawtooth_ items are the
adjustable parameters of a magnetic sawtooth function.    A
magnetic sawtooth function is only used when working    in the
crystal-axis coordinate system.  It is defined    along the
internal space direction as follows:
mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
mz=2*az[(x4-c)/w]

with x4 belonging to the interval [c-(w/2), c+(w/2)], where

ax,    ay and az are the amplitudes (maximum magnetic moments)

along each crystallographic axis, w is its width, x4 is the

internal coordinate and c is the centre of the function in

internal space.  The use of this function is restricted to

one-dimensional modulated structures. For more details,     see

the manual for JANA2000 (Petricek & Dusek, 2000).
Calculated parameters mx, my and mz must be in Bohr-magneton
units and can vary in the range (-infinity,infinity).

Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
The crystallographic computing system. Institute of Physics, Prague,
Czech Republic.

Analogous tags: _atom_site_displace_special_func.sawtooth_*,
_atom_site_occ_special_func.cresnel_*

save__atom_site_moment_special_func.sawtooth_w

_definition.id                       '_atom_site_moment_special_func.sawtooth_w'
_name.category_id                       atom_site_moment_special_func
_name.object_id                         sawtooth_w
loop_
  _alias.definition_id               '_atom_site_moment_special_func_sawtooth_w'
_definition.update                      2016-05-24
_type.contents                          Real
_type.container                         Single
_type.purpose                           Measurand

_description.text                       
;
     _atom_site_moment_special_func.sawtooth_ items are the
     adjustable parameters of a magnetic sawtooth function.    A
     magnetic sawtooth function is only used when working    in the
     crystal-axis coordinate system.  It is defined    along the
     internal space direction as follows:
     mx=2*ax[(x4-c)/w]                      my=2*ay[(x4-c)/w]
     mz=2*az[(x4-c)/w]
        with x4 belonging to the interval [c-(w/2), c+(w/2)], where
     ax,    ay and az are the amplitudes (maximum magnetic moments)
     along each crystallographic axis, w is its width, x4 is the
     internal coordinate and c is the centre of the function in
     internal space.  The use of this function is restricted to
     one-dimensional modulated structures. For more details,     see
     the manual for JANA2000 (Petricek & Dusek, 2000).
        Calculated parameters mx, my and mz must be in Bohr-magneton
     units and can vary in the range (-infinity,infinity).

     Ref: Petricek, V. & Dusek, M. (2000). JANA2000.
     The crystallographic computing system. Institute of Physics, Prague,
     Czech Republic.

     Analogous tags: _atom_site_displace_special_func.sawtooth_*,
     _atom_site_occ_special_func.cresnel_*
;
_units.code                             Bohr_magnetons

save_

ATOM_SITES_MOMENT_FOURIER

CIF

Data items in the ATOM_SITES_MOMENT_FOURIER category record
details common to the magnetic modulations of atom sites in a
modulated structure.
Details for individual atom sites are described by data items in
the ATOM_SITE_MOMENT_FOURIER category.

Analogous tags: _atom_sites_displace_Fourier.*,
_atom_sites_rot_Fourier.*,     _atom_sites_occ_Fourier.*,
_atom_sites_U_Fourier.*

save_atom_sites_moment_Fourier

_definition.id                          atom_sites_moment_Fourier
_name.category_id                       MAGNETIC
_name.object_id                         atom_sites_moment_Fourier
_definition.update                      2016-05-24
_description.text                       
;
     Data items in the ATOM_SITES_MOMENT_FOURIER category record
     details common to the magnetic modulations of atom sites in a
     modulated structure.
     Details for individual atom sites are described by data items in
     the ATOM_SITE_MOMENT_FOURIER category.

     Analogous tags: _atom_sites_displace_Fourier.*,
     _atom_sites_rot_Fourier.*,     _atom_sites_occ_Fourier.*,
     _atom_sites_U_Fourier.*
;
_definition.scope                       Category
_definition.class                       Set
save_

_atom_sites_moment_Fourier.axes_description

CIF

Describes a user-defined coordinate system for which magnetic
Fourier  modulation components are to be presented.  Only used
when different from those described by
_atom_site_moment_Fourier.axis.

Analogous tags:
msCIF:_atom_sites_displace_Fourier.axes_description

It is not difficult to imagine an
_atom_sites_rot_Fourier.axes_description tag.

Example:

a1 and a2 are respectively the long
                                        molecular axis and the axis normal to
                                        the mean molecular plane.
                                        Extracted from Baudour & Sanquer
                                        [Acta Cryst. (1983), B39, 75-84].

save__atom_sites_moment_Fourier.axes_description

_definition.id                     '_atom_sites_moment_Fourier.axes_description'
_name.category_id                       atom_sites_moment_Fourier
_name.object_id                         axes_description
_definition.update                      2016-05-24

_description.text                       
;
     Describes a user-defined coordinate system for which magnetic
     Fourier  modulation components are to be presented.  Only used
     when different from those described by
     _atom_site_moment_Fourier.axis.

     Analogous tags:
     msCIF:_atom_sites_displace_Fourier.axes_description

     It is not difficult to imagine an
     _atom_sites_rot_Fourier.axes_description tag.
;
_type.contents                          Text
_type.container                         Single

loop_
  _description_example.case
         
;                                       a1 and a2 are respectively the long
                                        molecular axis and the axis normal to
                                        the mean molecular plane.
                                        Extracted from Baudour & Sanquer
                                        [Acta Cryst. (1983), B39, 75-84].
; 

save_

PARENT_PROPAGATION_VECTOR

CIF

This looped category allows for the presentation of the
fundamental magnetic wave vectors in the setting of the parent
structure.  In general, there can be more than one fundamental
magnetic wave vector. See the PARENT_SPACE_GROUP category for
more information about parent space groups.

Example:

loop_
      _parent_propagation_vector.id
      _parent_propagation_vector.kxkykz
        k1  [0 0 1]
        k2  [0 1 0]
        k3  [1 0 0]

save_parent_propagation_vector

_definition.id                          parent_propagation_vector
_name.category_id                       MAGNETIC
_name.object_id                         parent_propagation_vector
_definition.update                      2016-06-09
_description.text                       
;
     This looped category allows for the presentation of the
     fundamental magnetic wave vectors in the setting of the parent
     structure.  In general, there can be more than one fundamental
     magnetic wave vector. See the PARENT_SPACE_GROUP category for
     more information about parent space groups.
;
_definition.scope                       Category
_definition.class                       Loop
_category.key_id                        '_parent_propagation_vector.id'
loop_
  _category_key.name                    '_parent_propagation_vector.id'
  
loop_
  _description_example.case
         
;
    loop_
      _parent_propagation_vector.id
      _parent_propagation_vector.kxkykz
        k1  [0 0 1]
        k2  [0 1 0]
        k3  [1 0 0]
;
save_

_parent_propagation_vector.id

CIF

A code that uniquely identifies a fundamental magnetic propagation vector.

save__parent_propagation_vector.id

_definition.id                          '_parent_propagation_vector.id'
_name.category_id                       parent_propagation_vector
_name.object_id                         id
_definition.update                      2016-06-09
_description.text                       
;
    A code that uniquely identifies a fundamental magnetic propagation vector.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_parent_propagation_vector.kxkykz

CIF

A fundamental magnetic propagation vector in unitless reciprocal-lattice
units of the parent space group setting.

save__parent_propagation_vector.kxkykz

_definition.id                          '_parent_propagation_vector.kxkykz'
_name.category_id                       parent_propagation_vector
_name.object_id                         kxkykz
_definition.update                      2016-06-09
_description.text                       
;
     A fundamental magnetic propagation vector in unitless reciprocal-lattice
     units of the parent space group setting.
;
_type.contents                          Real
_type.container                         Matrix
_type.dimension                        [3]

save_

PARENT_SPACE_GROUP

CIF

This category provides information about the space group and
setting of  a non-magnetic parent structure which is related to
the present magnetic  structure by a group-subgroup relationship.
In general, the choice of a parent structure is not unique; it
could be the lowest-symmetry non-magnetic structure obtained by
simply setting all magnetic moments to zero, or a higher-symmetry
approximation to this structure which idealizes some of the
atomic coordinates.  The designation of a parent  structure is
common but optional for a magnetic-structure description. This
category could also be used to designate high-symmetry parent
structures  of low-symmetry non-magnetic structures. As an
alternative to this category, one can define a parent structure
in a separate data block, and then relate the parent and child
space-group settings by conveying an appropriate inter-data-block
basis transformation in each data block.

Analogous tags: none

save_parent_space_group

_definition.id                          parent_space_group
_name.category_id                       MAGNETIC
_name.object_id                         parent_space_group
_definition.update                      2016-06-09
_description.text                       
;
     This category provides information about the space group and
     setting of  a non-magnetic parent structure which is related to
     the present magnetic  structure by a group-subgroup relationship.
     In general, the choice of a parent structure is not unique; it
     could be the lowest-symmetry non-magnetic structure obtained by
     simply setting all magnetic moments to zero, or a higher-symmetry
     approximation to this structure which idealizes some of the
     atomic coordinates.  The designation of a parent  structure is
     common but optional for a magnetic-structure description. This
     category could also be used to designate high-symmetry parent
     structures  of low-symmetry non-magnetic structures. As an
     alternative to this category, one can define a parent structure
     in a separate data block, and then relate the parent and child
     space-group settings by conveying an appropriate inter-data-block
     basis transformation in each data block.

     Analogous tags: none
;
_definition.scope                       Category
_definition.class                       Set

save_

_parent_space_group.child_transform_Pp_abc

CIF

This item specifies the transformation (P,p) of the basis vectors
and origin of the present setting of the parent space group to
those of the present setting of the  child space group. The basis
vectors (a',b',c') of the child are described as linear
combinations  of the basis vectors (a,b,c) of the parent, and the
origin shift (ox,oy,oz)  is displayed in the lattice coordinates
of the parent. The Jones faithful notation and possible values
are identical to those of  symCIF:_space_group.transform_Pp_abc,
except that the point and translational components are separated
by a semicolon.  If the child structure is incommensurate, the
transformation applies to the present setting of the basic
space group of the incommensurate structure.

Analogous tags: symCIF:_space_group.transform_Pp_abc

save__parent_space_group.child_transform_Pp_abc

_definition.id                      '_parent_space_group.child_transform_Pp_abc'
_name.category_id                       parent_space_group
_name.object_id                         child_transform_Pp_abc
_definition.update                      2023-01-17
_description.text                       
;
     This item specifies the transformation (P,p) of the basis vectors
     and origin of the present setting of the parent space group to
     those of the present setting of the  child space group. The basis
     vectors (a',b',c') of the child are described as linear
     combinations  of the basis vectors (a,b,c) of the parent, and the
     origin shift (ox,oy,oz)  is displayed in the lattice coordinates
     of the parent. The Jones faithful notation and possible values
     are identical to those of  symCIF:_space_group.transform_Pp_abc,
     except that the point and translational components are separated
     by a semicolon.  If the child structure is incommensurate, the
     transformation applies to the present setting of the basic
     space group of the incommensurate structure.

     Analogous tags: symCIF:_space_group.transform_Pp_abc
;
_type.contents                          Real
_type.dimension                        [4,4]
_type.container                         Matrix
_type.purpose                           Number
_type.source                            Assigned

save_

_parent_space_group.IT_number

CIF

Analogous tags: Perfectly analogous to
symCIF:_space_group.IT_number except that it applies to the
parent structure.

save__parent_space_group.IT_number

_definition.id                          '_parent_space_group.IT_number'
_name.category_id                       parent_space_group
_name.object_id                         IT_number
_definition.update                      2016-06-09
_description.text                       
;
     Analogous tags: Perfectly analogous to
     symCIF:_space_group.IT_number except that it applies to the
     parent structure.
;
_type.contents                          Text
_type.container                         Single


save_

_parent_space_group.name_H-M_alt

CIF

Analogous tags: Perfectly analogous to
symCIF:_space_group.name_H-M_alt except that it applies
to the parent structure.

save__parent_space_group.name_H-M_alt

_definition.id                          '_parent_space_group.name_H-M_alt'
_name.category_id                       parent_space_group
_name.object_id                         name_H-M_alt
_definition.update                      2016-06-09
_description.text                       
;
     Analogous tags: Perfectly analogous to
     symCIF:_space_group.name_H-M_alt except that it applies
     to the parent structure.
;
_type.contents                          Text
_type.container                         Single


save_

_parent_space_group.reference_setting

CIF

Analogous tags: Perfectly analogous to
symCIF:_space_group.reference_setting except that it applies to
the parent structure.

save__parent_space_group.reference_setting

_definition.id                          '_parent_space_group.reference_setting'
_name.category_id                       parent_space_group
_name.object_id                         reference_setting
_definition.update                      2016-06-09
_description.text                       
;
     Analogous tags: Perfectly analogous to
     symCIF:_space_group.reference_setting except that it applies to
     the parent structure.
;
_type.contents                          Text
_type.container                         Single

save_

_parent_space_group.transform_Pp_abc

CIF

Analogous tags: Notation and usage is analogous to
symCIF:_space_group.transform_Pp_abc except that it applies to
the parent structure, and that the point and translational
components are separated by a semicolon.

save__parent_space_group.transform_Pp_abc

_definition.id                          '_parent_space_group.transform_Pp_abc'
_name.category_id                       parent_space_group
_name.object_id                         transform_Pp_abc
_definition.update                      2016-06-09
_description.text                       
;
     Analogous tags: Notation and usage is analogous to
     symCIF:_space_group.transform_Pp_abc except that it applies to
     the parent structure, and that the point and translational
     components are separated by a semicolon.
;
_type.contents                          Real
_type.container                         Matrix
_type.dimension                        [4,4]
_type.purpose                           Number
_type.source                            Assigned

save_

SPACE_GROUP_MAGN_SSG_TRANSFORMS

CIF

This loop provides a list of matrix transformations to one or
more settings of the magnetic  superspace group, including
transformations to both standard and non-standard settings. A
transformation loop is particularly helpful for magnetic
superspace groups,  which often have several reference settings
of interest.

Analogous tags: transform loops have not yet been approved in
other dictionaries.

save_space_group_magn_ssg_transforms

_definition.id                          space_group_magn_ssg_transforms
_name.category_id                       MAGNETIC
_name.object_id                         space_group_magn_ssg_transforms
_definition.update                      2016-06-09
_description.text                       
;
     This loop provides a list of matrix transformations to one or
     more settings of the magnetic  superspace group, including
     transformations to both standard and non-standard settings. A
     transformation loop is particularly helpful for magnetic
     superspace groups,  which often have several reference settings
     of interest.

     Analogous tags: transform loops have not yet been approved in
     other dictionaries.
;
_definition.scope                       Category
_definition.class                       Loop
loop_
  _category_key.name                    '_space_group_magn_ssg_transforms.id'
save_

_space_group_magn_ssg_transforms.description

CIF

A string that describes the source of a reference setting for the
magnetic superspace group. The item
_space_group_magn_ssg_transforms.source should be used if the
reference source is one of those provided in that
definition. Otherwise, arbitrary free text can be used to describe
reference settings of interest, such as might appear in a specific
publication, though care should be taken to  make the description
clear and unambiguous.

save__space_group_magn_ssg_transforms.description

_definition.id                    '_space_group_magn_ssg_transforms.description'
_name.category_id                       space_group_magn_ssg_transforms
_name.object_id                         description
_definition.update                      2016-06-21
_description.text                       
;
     A string that describes the source of a reference setting for the
     magnetic superspace group. The item
     _space_group_magn_ssg_transforms.source should be used if the
     reference source is one of those provided in that
     definition. Otherwise, arbitrary free text can be used to describe
     reference settings of interest, such as might appear in a specific
     publication, though care should be taken to  make the description
     clear and unambiguous.
;
_type.contents                          Text
_type.container                         Single

save_

_space_group_magn_ssg_transforms.id

CIF

An arbitrary identifier that uniquely labels each setting
transformation of interest in a looped list of superspace-group
transformations. Most commonly, a sequence of positive integers
is used for this identification.

Analogous tags: transform loops have not yet been approved in
other dictionaries.

save__space_group_magn_ssg_transforms.id

_definition.id                          '_space_group_magn_ssg_transforms.id'
_name.category_id                       space_group_magn_ssg_transforms
_name.object_id                         id
_definition.update                      2016-06-09
_description.text                       
;
     An arbitrary identifier that uniquely labels each setting
     transformation of interest in a looped list of superspace-group
     transformations. Most commonly, a sequence of positive integers
     is used for this identification.

     Analogous tags: transform loops have not yet been approved in
     other dictionaries.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_space_group_magn_ssg_transforms.Pp_superspace

CIF

This item specifies the transformation (P,p) of the superspace
basis vectors  from the current setting (a1,...,a(3+d)) to a
reference setting (a1',...,a(3+d)') given by
_space_group_magn_ssg_transforms.description. The origin shift
is presented in the unitless lattice coordinates of the current
setting.
The notation and usage are analogous to those of
_space_group.transform_Pp_abc, except that P now represents a
superspace point operation, that p now represents a superspace
translation, and that the point and translational components
are now separated with a semicolon.

Analogous tags: symCIF:_space_group.transform_Pp_abc

Examples:

a1,a2,a3,a4,a5;0,0,0,0,0

-a2,a1,1/2a3,-a1+a5,-1/2a3+a4;1/4,-1/4,0,1/4,0

save__space_group_magn_ssg_transforms.Pp_superspace

_definition.id                  '_space_group_magn_ssg_transforms.Pp_superspace'
_name.category_id                       space_group_magn_ssg_transforms
_name.object_id                         Pp_superspace
_definition.update                      2016-06-09
_description.text                       
;
     This item specifies the transformation (P,p) of the superspace
     basis vectors  from the current setting (a1,...,a(3+d)) to a
     reference setting (a1',...,a(3+d)') given by
     _space_group_magn_ssg_transforms.description. The origin shift
     is presented in the unitless lattice coordinates of the current
     setting.
     The notation and usage are analogous to those of
     _space_group.transform_Pp_abc, except that P now represents a
     superspace point operation, that p now represents a superspace
     translation, and that the point and translational components
     are now separated with a semicolon.

     Analogous tags: symCIF:_space_group.transform_Pp_abc
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Encode

loop_
  _description_example.case
  _description_example.detail
         'a1,a2,a3,a4,a5;0,0,0,0,0'  "Identity transformation"
         '-a2,a1,1/2a3,-a1+a5,-1/2a3+a4;1/4,-1/4,0,1/4,0'
;
                      Transforms from a supercentered setting to the
                      ISO(3+d)D setting of
                      65.2.43.64.m481.1  Cmmm(0,b1,1/2)000(1,0,g2)0s0.
;

save_

_space_group_magn_ssg_transforms.source

CIF

A string that describes the source of a reference setting for the
magnetic superspace group.
If the reference source does not appear in the list below, use
_space_group_magn_ssg_transforms.description

Ref: 'Magnetic Group Tables' of D.B. Litvin at
http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
Stokes and B.J. Campbell at http://iso.byu.edu.
ISO(3+d)D tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.

save__space_group_magn_ssg_transforms.source

_definition.id                         '_space_group_magn_ssg_transforms.source'
_name.category_id                       space_group_magn_ssg_transforms
_name.object_id                         source
_definition.update                      2016-06-21
_description.text                       
;
     A string that describes the source of a reference setting for the
     magnetic superspace group.
     If the reference source does not appear in the list below, use
     _space_group_magn_ssg_transforms.description

     Ref: 'Magnetic Group Tables' of D.B. Litvin at
     http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
     Stokes and B.J. Campbell at http://iso.byu.edu.
     ISO(3+d)D tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           State

loop_
  _enumeration_set.state
  _enumeration_set.detail
      'ISO(3+d)D-MAG'
;
	This superspace transformation simultaneously takes the setting
        of the basic magnetic space group (BMSG) to the setting of the
	corresponding entry in the ISO-MAG tables, and takes the
        setting of the derived non-magnetic superspace group (DNMSG)
        to within a purely external operation of the setting of the
        corresponding entry in the ISO(3+d)D tables. The external
        components of this superspace transformation are those
        that take the setting of the BMSG to the setting of the
        corresponding entry in the ISO-MAG tables, while the internal
        components are those of the transformation that takes the
        setting of the DNMSG to the setting of the corresponding
        superspace group in the ISO(3+d)D tables. Such a transformation
	is unique for any setting of a magnetic superspace group.
;

save_

SPACE_GROUP_MAGN_TRANSFORMS

CIF

This category provides a list of matrix transformations to multiple
settings of the magnetic space group, including transformations
to both standard and non-standard settings.  A transformation
loop is  particularly helpful for a magnetic space group, which
often have several reference settings of interest.

Example:

loop_
    _space_group_magn_transforms.id
    _space_group_magn_transforms.Pp_abc
    _space_group_magn_transforms.description
    _space_group_magn_transforms.source
        1  'a,b,c;0,0,0'    .                "data_block_CURRENT"
        2  'a/2,b,c;0,0,0'  "data_block_205763"  .
        3  'a,b,c;0,0,0'    .                    "BNS"
        4  'a/2,b,c;0,0,0'  .                    "OG"
        5  'a/4,b,c;0,0,0'
           "literature citation to a nuclear parent structure"  .

save_space_group_magn_transforms

_definition.id                          space_group_magn_transforms
_name.category_id                       MAGNETIC
_name.object_id                         space_group_magn_transforms
_definition.update                      2016-06-09
_description.text                       
;
     This category provides a list of matrix transformations to multiple
     settings of the magnetic space group, including transformations
     to both standard and non-standard settings.  A transformation
     loop is  particularly helpful for a magnetic space group, which
     often have several reference settings of interest.
;

_definition.scope                       Category
_definition.class                       Loop
_category.key_id                        '_space_group_magn_transforms.id'
loop_
  _category_key.name                    '_space_group_magn_transforms.id'
loop_
  _description_example.case

;
loop_
    _space_group_magn_transforms.id
    _space_group_magn_transforms.Pp_abc
    _space_group_magn_transforms.description
    _space_group_magn_transforms.source
        1  'a,b,c;0,0,0'    .                "data_block_CURRENT"
        2  'a/2,b,c;0,0,0'  "data_block_205763"  .
        3  'a,b,c;0,0,0'    .                    "BNS"
        4  'a/2,b,c;0,0,0'  .                    "OG"
        5  'a/4,b,c;0,0,0'
           "literature citation to a nuclear parent structure"  .
;
save_

_space_group_magn_transforms.description

CIF

A string that describes the source of the magnetic-space-group
reference setting indicated by the
_space_group_magn_transforms.Pp_abc tag.
_space_group_magn_transforms.source
should be used if the reference source is one of those provided in
that definition.
The value string "data_block_<blockname>" refers to the setting
used in a separate data block named "blockname" within the same
file. Otherwise,
arbitrary free text can be used to describe other reference
settings of interest, such as might appear  in a specific
publication, though care should be taken to make the description
clear and unambiguous.

save__space_group_magn_transforms.description

_definition.id                        '_space_group_magn_transforms.description'
_name.category_id                       space_group_magn_transforms
_name.object_id                         description
_definition.update                      2016-06-09
_description.text                       
;
     A string that describes the source of the magnetic-space-group
     reference setting indicated by the 
     _space_group_magn_transforms.Pp_abc tag. 
     _space_group_magn_transforms.source
     should be used if the reference source is one of those provided in
     that definition.
     The value string "data_block_<blockname>" refers to the setting
     used in a separate data block named "blockname" within the same
     file. Otherwise,
     arbitrary free text can be used to describe other reference
     settings of interest, such as might appear  in a specific
     publication, though care should be taken to make the description
     clear and unambiguous.
;
_type.contents                          Text
_type.container                         Single

save_

_space_group_magn_transforms.id

CIF

An arbitrary identifier that uniquely labels each setting
transformation of interest in a looped list of space-group
transformations.

Analogous tags: transform loops have not been approved in other
dictionaries.

save__space_group_magn_transforms.id

_definition.id                          '_space_group_magn_transforms.id'
_name.category_id                       space_group_magn_transforms
_name.object_id                         id
_definition.update                      2016-06-09
_description.text                       
;
     An arbitrary identifier that uniquely labels each setting
     transformation of interest in a looped list of space-group
     transformations.

     Analogous tags: transform loops have not been approved in other
     dictionaries.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_space_group_magn_transforms.Pp

CIF

This item specifies the transformation (P,p) of the basis
vectors and origin in the current setting of the CIF file
to the reference setting described by the
_space_group_magn_transforms.description or
_space_group_magn_transforms.source tags, and should not
be used without this description.  The basis vectors
(a',b',c') of the reference setting are obtained as

(a',b',c',1) = Pp (a,b,c,1)

where (a,b,c) are the current basis vectors.

Ref: Wondratschek, H., Maroto, M. I., Souvignier, B. and Chapuis, G.
Transformation of coordinate systems. In International Tables for
Crystallography (2016). Volume A, Space-group symmetry, edited
by M. Aroyo, 6th ed. ch 1.5. Chichester: Wiley.

save__space_group_magn_transforms.Pp

_definition.id                          '_space_group_magn_transforms.Pp'
_name.category_id                       space_group_magn_transforms
_name.object_id                         Pp
_definition.update                      2016-06-23
_description.text                       
;
     This item specifies the transformation (P,p) of the basis
     vectors and origin in the current setting of the CIF file
     to the reference setting described by the
     _space_group_magn_transforms.description or
     _space_group_magn_transforms.source tags, and should not
     be used without this description.  The basis vectors
     (a',b',c') of the reference setting are obtained as
 
     (a',b',c',1) = Pp (a,b,c,1) 

     where (a,b,c) are the current basis vectors.

     Ref: Wondratschek, H., Maroto, M. I., Souvignier, B. and Chapuis, G.
     Transformation of coordinate systems. In International Tables for
     Crystallography (2016). Volume A, Space-group symmetry, edited
     by M. Aroyo, 6th ed. ch 1.5. Chichester: Wiley.
;
_type.contents                          Text
_type.container                         Matrix
_type.dimension                         [4,4]

save_

_space_group_magn_transforms.Pp_abc

CIF

This item specifies the transformation (P,p) of the basis
vectors and origin in the current setting of the CIF file
to the reference setting described by the
_space_group_magn_transforms.description or
_space_group_magn_transforms.source tags, and should not
be used without this description.  The basis vectors
(a',b',c') of the reference setting are described as  linear
combinations of the current basis vectors (a,b,c), and the origin
shift (ox,oy,oz)  is displayed in the lattice coordinates of the
current setting. The Jones faithful notation and possible values
are identical to those of symCIF:_space_group_transform_Pp_abc,
except that the point and translational components are separated
by a semicolon.

Analogous tags: symCIF:_space_group.transform_Pp_abc

save__space_group_magn_transforms.Pp_abc

_definition.id                          '_space_group_magn_transforms.Pp_abc'
_name.category_id                       space_group_magn_transforms
_name.object_id                         Pp_abc
_definition.update                      2023-01-17
_description.text                       
;
     This item specifies the transformation (P,p) of the basis
     vectors and origin in the current setting of the CIF file
     to the reference setting described by the
     _space_group_magn_transforms.description or
     _space_group_magn_transforms.source tags, and should not
     be used without this description.  The basis vectors
     (a',b',c') of the reference setting are described as  linear
     combinations of the current basis vectors (a,b,c), and the origin
     shift (ox,oy,oz)  is displayed in the lattice coordinates of the
     current setting. The Jones faithful notation and possible values
     are identical to those of symCIF:_space_group_transform_Pp_abc,
     except that the point and translational components are separated
     by a semicolon.
     
     Analogous tags: symCIF:_space_group.transform_Pp_abc
;
_type.contents                          Text
_type.container                         Single


save_

_space_group_magn_transforms.source

CIF

A string that describes the source of the magnetic space group
reference indicated by the _space_group_magnetic_transforms.Pp_abc
tag. If the reference source does not appear in the list below, use
_space_group_magn_transforms.description

Ref: 'Magnetic Group Tables' of D.B. Litvin at
http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
Stokes and B.J. Campbell at http://iso.byu.edu. ISO(3+d)D tables
of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.

save__space_group_magn_transforms.source

_definition.id                          '_space_group_magn_transforms.source'
_name.category_id                       space_group_magn_transforms
_name.object_id                         source
_definition.update                      2016-06-22
_description.text                       
;
     A string that describes the source of the magnetic space group
     reference indicated by the _space_group_magnetic_transforms.Pp_abc
     tag. If the reference source does not appear in the list below, use
     _space_group_magn_transforms.description

     Ref: 'Magnetic Group Tables' of D.B. Litvin at
     http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
     Stokes and B.J. Campbell at http://iso.byu.edu. ISO(3+d)D tables
     of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           State

loop_
  _enumeration_set.state
  _enumeration_set.detail
      "data_block_CURRENT"
;
     The setting used in the current data block. Obviously, the basis
     transformation to this setting is the identity. The ability to
     reference the current setting can be useful when communicating
     the same magnetic propagation vector in multiple settings.
;
      'BNS'
;
     The Belov-Neronova-Smirnova group setting presented in the ISO-MAG tables.
;
      'OG'
;
     The Opechowski-Guccione group setting presented in the
     Magnetic Group Tables of D.B. Litvin.
;

save_

SPACE_GROUP_SYMOP_MAGN_OG_CENTERING

CIF

This loop provides a list of centering translations in an
OG(k)-supercell description of a magnetic space group.
For an OG(k)-supercell description, this loop is mandatory and
entirely distinct  from the optional
SPACE_GROUP_SYMOP_MAGN_CENTERING loop used to simplify the
presentation of a BNS-supercell description.
An integer translation in an OG setting of a type-4 magnetic
space group may have  a time-reversal component of -1, in which
case it is actually an anti-translation vector rather than a lattice
vector.   This loop should include all centering and anti-centering
translations, but does not include the time-reversal components,
which are instead determined
using the value of the _space_group_magn.OG_wavevector_kxkykz tag.
Because the centering translations are listed in a separate loop
in the OG(k) description,
only representative point operations remain in the main
SPACE_GROUP_SYMOP_MAGN_OPERATION loop.

save_space_group_symop_magn_OG_centering

_definition.id                          space_group_symop_magn_OG_centering
_name.category_id                       MAGNETIC
_name.object_id                         space_group_symop_magn_OG_centering
_definition.update                      2016-05-24
_description.text                       
;
     This loop provides a list of centering translations in an
     OG(k)-supercell description of a magnetic space group.
     For an OG(k)-supercell description, this loop is mandatory and
     entirely distinct  from the optional
     SPACE_GROUP_SYMOP_MAGN_CENTERING loop used to simplify the
     presentation of a BNS-supercell description.
     An integer translation in an OG setting of a type-4 magnetic
     space group may have  a time-reversal component of -1, in which
     case it is actually an anti-translation vector rather than a lattice
     vector.   This loop should include all centering and anti-centering
     translations, but does not include the time-reversal components,
     which are instead determined
     using the value of the _space_group_magn.OG_wavevector_kxkykz tag.
     Because the centering translations are listed in a separate loop
     in the OG(k) description,
     only representative point operations remain in the main
     SPACE_GROUP_SYMOP_MAGN_OPERATION loop.
;
_definition.scope                       Category
_definition.class                       Loop
loop_
    _category_key.name
        '_space_group_symop_magn_OG_centering.id'
save_

_space_group_symop_magn_OG_centering.description

CIF

An optional free-text description of a particular centering
operation from the OG(k)-supercell description of a magnetic
space group, without the time-reversal component.

Analogous tags: centering loops have not been approved for other
dictionaries.

Example:

(1/2,1/2,0)

save__space_group_symop_magn_OG_centering.description

_definition.id                '_space_group_symop_magn_OG_centering.description'
_name.category_id                       space_group_symop_magn_OG_centering
_name.object_id                         description
_definition.update                      2016-05-24
_description.text                       
;
     An optional free-text description of a particular centering
     operation from the OG(k)-supercell description of a magnetic
     space group, without the time-reversal component.

     Analogous tags: centering loops have not been approved for other
     dictionaries.
;
_type.contents                          Text
_type.container                         Single

loop_
  _description_example.case
  _description_example.detail
         "(1/2,1/2,0)"    'Adequately describes x+1/2,y+1/2,z'

save_

_space_group_symop_magn_OG_centering.id

CIF

An arbitrary loop identifier that uniquely labels each centering
translation in an OG(k)-supercell description of a magnetic space
group. Most commonly, a sequence of positive integers is used for
this identification.

Analogous tags: centering loops have not been approved for other
dictionaries.

save__space_group_symop_magn_OG_centering.id

_definition.id                         '_space_group_symop_magn_OG_centering.id'
_name.category_id                       space_group_symop_magn_OG_centering
_name.object_id                         id
_definition.update                      2016-05-24
_description.text                       
;
     An arbitrary loop identifier that uniquely labels each centering
     translation in an OG(k)-supercell description of a magnetic space
     group. Most commonly, a sequence of positive integers is used for
     this identification.

     Analogous tags: centering loops have not been approved for other
     dictionaries.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_space_group_symop_magn_OG_centering.xyz

CIF

A parsable string giving one of the centering operations of the
OG(k)-supercell  description of a magnetic space group in
algebraic form.  The form of such a string  is identical to that
expected for _space_group_symop_operation.xyz, except that the
rotational part of a translation must always be the identity
element. The magnetic component of the centering vector is not
given in the value of this tag, but should instead be separately
established using the value of the
_space_group_magn.OG_wavevector_kxkykz tag.

Example:

x+1/2,y+1/2,z

save__space_group_symop_magn_OG_centering.xyz

_definition.id                        '_space_group_symop_magn_OG_centering.xyz'
_name.category_id                       space_group_symop_magn_OG_centering
_name.object_id                         xyz
_definition.update                      2016-05-24
_description.text                       
;
     A parsable string giving one of the centering operations of the
     OG(k)-supercell  description of a magnetic space group in
     algebraic form.  The form of such a string  is identical to that
     expected for _space_group_symop_operation.xyz, except that the
     rotational part of a translation must always be the identity
     element. The magnetic component of the centering vector is not
     given in the value of this tag, but should instead be separately
     established using the value of the
     _space_group_magn.OG_wavevector_kxkykz tag.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Encode
loop_
  _description_example.case
  _description_example.detail
         "x+1/2,y+1/2,z" "a centering translation of (1/2,1/2,0)"

save_

SPACE_GROUP_SYMOP_MAGN_CENTERING

CIF

This loop provides a list of centering or anti-centering
translation in a BNS-supercell description of a magnetic space
group.
Keeping the centering and anti-centering translations in a
separate loop leaves only representative point operations in the
main SPACE_GROUP_SYMOP_MAGN_OPERATION loop. The direct sum of
the two loops produces the full set of representative operations
of the magnetic space group.  This centering loop is optional, so
that it is always possible to include all of the symmetry
operations in the main loop.
When this centering loop is employed, the representative point
operations in the main SPACE_GROUP_SYMOP_MAGN_OPERATION loop may
not form a closed subgroup, but instead  generate some of the
fractional translations of the centering loop.  Despite this
annoyance, a separate centering loop is important because
magnetic structures tend to have a relatively large number of
centering and anti-centering translations, which can make the
resulting list of operators very long and unintuitive, especially
when working  in non-standard settings.
One could argue that anti-centering operations belong in the main
representative- point-operation loop since they are not actually
translations of the magnetic lattice.   In fact, a pure time
reversal is a generator of the magnetic point group of a  type-4
magnetic space group.  Nevertheless, this centering loop is
defined to  include the anti-centerings due to the common
practice of referring to a "black and white" lattice of
centerings and anti-centerings.

Example:

loop_
       _space_group_symop_magn_centering.id
       _space_group_symop_magn_centering.xyz
       _space_group_symop_magn_centering.description
           1    'x+1/2,y+1/2,z,+1'
            'a non-time-reversed (1/2,1/2,0) translation'
           2    'x+1/2,y+1/2,z,-1'
                'a time-reversed (1/2,1/2,0) translation'

save_space_group_symop_magn_centering

_definition.id                          space_group_symop_magn_centering
_name.category_id                       MAGNETIC
_name.object_id                         space_group_symop_magn_centering
_definition.update                      2016-05-24
_description.text                       
;
     This loop provides a list of centering or anti-centering
     translation in a BNS-supercell description of a magnetic space
     group.
     Keeping the centering and anti-centering translations in a
     separate loop leaves only representative point operations in the
     main SPACE_GROUP_SYMOP_MAGN_OPERATION loop. The direct sum of
     the two loops produces the full set of representative operations
     of the magnetic space group.  This centering loop is optional, so
     that it is always possible to include all of the symmetry
     operations in the main loop.
     When this centering loop is employed, the representative point
     operations in the main SPACE_GROUP_SYMOP_MAGN_OPERATION loop may
     not form a closed subgroup, but instead  generate some of the
     fractional translations of the centering loop.  Despite this
     annoyance, a separate centering loop is important because
     magnetic structures tend to have a relatively large number of
     centering and anti-centering translations, which can make the
     resulting list of operators very long and unintuitive, especially
     when working  in non-standard settings.
     One could argue that anti-centering operations belong in the main
     representative- point-operation loop since they are not actually
     translations of the magnetic lattice.   In fact, a pure time
     reversal is a generator of the magnetic point group of a  type-4
     magnetic space group.  Nevertheless, this centering loop is
     defined to  include the anti-centerings due to the common
     practice of referring to a "black and white" lattice of
     centerings and anti-centerings.
;
_definition.scope                       Category
_definition.class                       Loop
loop_
    _category_key.name
         '_space_group_symop_magn_centering.id'
loop_
    _description_example.case
;
    loop_
       _space_group_symop_magn_centering.id
       _space_group_symop_magn_centering.xyz
       _space_group_symop_magn_centering.description
           1    'x+1/2,y+1/2,z,+1'
            'a non-time-reversed (1/2,1/2,0) translation'
           2    'x+1/2,y+1/2,z,-1'
                'a time-reversed (1/2,1/2,0) translation'
;
save_

_space_group_symop_magn_centering.description

CIF

An optional free text description of a particular centering or
anti-centering translation in the BNS-supercell description of a
magnetic space group.

Example:

"(1|1/2,1/2,0)'", "(1'|1/2,1/2,0)" or
                                        "(1/2,1/2,0) anti-centering translation"
                                        would adequately describe
                                        "x+1/2,y+1/2,z,-1"

save__space_group_symop_magn_centering.description

_definition.id                   '_space_group_symop_magn_centering.description'
_name.category_id                       space_group_symop_magn_centering
_name.object_id                         description
_definition.update                      2016-05-24

_description.text                       
;
     An optional free text description of a particular centering or
     anti-centering translation in the BNS-supercell description of a
     magnetic space group.
;
_type.contents                          Text
_type.container                         Single

loop_
  _description_example.case
         
;                                       "(1|1/2,1/2,0)'", "(1'|1/2,1/2,0)" or
                                        "(1/2,1/2,0) anti-centering translation"
                                        would adequately describe
                                        "x+1/2,y+1/2,z,-1"
; 

save_

_space_group_symop_magn_centering.id

CIF

An arbitrary identifier that uniquely labels each centering or
anti-centering translation in a BNS-supercell description of a
magnetic space group. Most commonly, a sequence of positive
integers is used for this identification.

save__space_group_symop_magn_centering.id

_definition.id                          '_space_group_symop_magn_centering.id'
_name.category_id                       space_group_symop_magn_centering
_name.object_id                         id
_definition.update                      2016-05-24
_description.text                       
;
     An arbitrary identifier that uniquely labels each centering or
     anti-centering translation in a BNS-supercell description of a
     magnetic space group. Most commonly, a sequence of positive
     integers is used for this identification.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_space_group_symop_magn_centering.xyz

CIF

A parsable string giving one of the centering or anti-centering
translations in the BNS-supercell description of a magnetic space
group in algebraic form. The form of such a string is identical
to that expected for _space_group_symop_magn_operation.xyz,
except that the rotational part of a translation must always be
the identity element.

save__space_group_symop_magn_centering.xyz

_definition.id                          '_space_group_symop_magn_centering.xyz'
_name.category_id                       space_group_symop_magn_centering
_name.object_id                         xyz
_definition.update                      2016-05-24
_description.text                       
;
     A parsable string giving one of the centering or anti-centering
     translations in the BNS-supercell description of a magnetic space
     group in algebraic form. The form of such a string is identical
     to that expected for _space_group_symop_magn_operation.xyz,
     except that the rotational part of a translation must always be
     the identity element.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Encode
save_

SPACE_GROUP_SYMOP_MAGN_OPERATION

CIF

A list of magnetic space-group symmetry operations.

save_space_group_symop_magn_operation

_definition.id                          space_group_symop_magn_operation
_name.category_id                       MAGNETIC
_name.object_id                         space_group_symop_magn_operation
_definition.update                      2016-05-24
_description.text                       
;
     A list of magnetic space-group symmetry operations.
;
_definition.scope                       Category
_definition.class                       Loop
loop_
    _category_key.name
         '_space_group_symop_magn_operation.id'

save_

_space_group_symop_magn_operation.description

CIF

The description of a particular symmetry operation of
the magnetic space group, which can be presented in
either the geometric notation presented in the
International Tables for Crystallography (2006),
Volume A, section 11.1.2, or the Seitz notation as
presented in  Acta Cryst. (2014), A70, 300-302.
This tag is intended for use with the BNS-supercell
description of a magnetic structure.

Analogous tags: symCIF:_space_group_symop.operation_description

Ref: 'Magnetic Group Tables' by D.B. Litvin at
http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
Stokes and B.J. Campbell at http://iso.byu.edu.

save__space_group_symop_magn_operation.description

_definition.id                   '_space_group_symop_magn_operation.description'
_name.category_id                       space_group_symop_magn_operation
_name.object_id                         description
_definition.update                      2016-05-24
_description.text                       
;
     The description of a particular symmetry operation of
     the magnetic space group, which can be presented in
     either the geometric notation presented in the
     International Tables for Crystallography (2006),
     Volume A, section 11.1.2, or the Seitz notation as
     presented in  Acta Cryst. (2014), A70, 300-302.
     This tag is intended for use with the BNS-supercell
     description of a magnetic structure.

     Analogous tags: symCIF:_space_group_symop.operation_description

     Ref: 'Magnetic Group Tables' by D.B. Litvin at
     http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
     Stokes and B.J. Campbell at http://iso.byu.edu.
;
_type.contents                          Text
_type.container                         Single

save_

_space_group_symop_magn_operation.id

CIF

An arbitrary identifier that uniquely labels each symmetry
operation in a looped list of magnetic space-group symmetry
operations. Most commonly, a sequence of positive  integers is
used for this identification.
The _space_group_symop_magn.id alias provides backwards
compatibility with the established magCIF prototype.

save__space_group_symop_magn_operation.id

_definition.id                          '_space_group_symop_magn_operation.id'
_name.category_id                       space_group_symop_magn_operation
_name.object_id                         id
_definition.update                      2016-05-24
loop_
  _alias.definition_id
  _alias.deprecation_date
    '_space_group_symop_magn.id'        2016-05-24
    
_description.text                       
;
     An arbitrary identifier that uniquely labels each symmetry
     operation in a looped list of magnetic space-group symmetry
     operations. Most commonly, a sequence of positive  integers is
     used for this identification.
     The _space_group_symop_magn.id alias provides backwards
     compatibility with the established magCIF prototype.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

_space_group_symop_magn_operation.xyz

CIF

A parsable string giving one of the symmetry operations of the
magnetic space group in algebraic form.  The analogy between
parsable labels for magnetic and non-magnetic symmetry operations
is perfect except for the fact that a magnetic symop label ends
with an additional piece of information ("-1" or "+1") indicating
that the operation is or is not time-reversed, respectively.
This tag is intended for use with the BNS-supercell description
of a magnetic structure.

Analogous tags: symCIF:_space_group_symop.operation_xyz

Ref: 'Magnetic Group Tables' by D.B. Litvin at
http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
Stokes and B.J. Campbell at http://iso.byu.edu.

Examples:

x+1/2,y+1/2,z,-1

-y,x,z+1/2,-1

-y,x,z+1/2,+1

save__space_group_symop_magn_operation.xyz

_definition.id                          '_space_group_symop_magn_operation.xyz'
_name.category_id                       space_group_symop_magn_operation
_name.object_id                         xyz
_definition.update                      2016-05-24
_description.text                       
;
     A parsable string giving one of the symmetry operations of the
     magnetic space group in algebraic form.  The analogy between
     parsable labels for magnetic and non-magnetic symmetry operations
     is perfect except for the fact that a magnetic symop label ends
     with an additional piece of information ("-1" or "+1") indicating
     that the operation is or is not time-reversed, respectively.
     This tag is intended for use with the BNS-supercell description
     of a magnetic structure.

     Analogous tags: symCIF:_space_group_symop.operation_xyz

     Ref: 'Magnetic Group Tables' by D.B. Litvin at
     http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
     Stokes and B.J. Campbell at http://iso.byu.edu.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Encode
loop_
  _description_example.case
  _description_example.detail
         "x+1/2,y+1/2,z,-1"  
;                             a time-reversed (1/2,1/2,0) translation,
                              i.e. anti-centering vector
;
         "-y,x,z+1/2,-1"     "a time-reversed 4_2 screw along (00z)."           
         "-y,x,z+1/2,+1"     "a non-time-reversed 4_2 screw along (00z)." 

save_

SPACE_GROUP_SYMOP_MAGN_SSG_CENTERING

CIF

This loop provides a list of the centering and anti-centering
translations of a magnetic superspace-group.

save_space_group_symop_magn_ssg_centering

_definition.id                          space_group_symop_magn_ssg_centering
_name.category_id                       MAGNETIC
_name.object_id                         space_group_symop_magn_ssg_centering
_definition.update                      2016-05-24
_description.text                       
;
     This loop provides a list of the centering and anti-centering
     translations of a magnetic superspace-group.
;
_definition.scope                       Category
_definition.class                       Loop
loop_
    _category_key.name
        '_space_group_symop_magn_ssg_centering.id'

save_

_space_group_symop_magn_ssg_centering.algebraic

CIF

A parsable string giving one of the centering or anti-centering
operations of the magnetic superspace group in algebraic form.
The form of such a string is identical to that expected for
_space_group_symop_magn_ssg_operation.algebraic, except that the
rotational part of a translation must always be the identity
element.  See the description of
_space_group_symop_magn_centering.id for more information about
centering loops. This tag is intended for use with the BNS
description of the magnetic basic cell.

Examples:

x1,x2,x3,x4,x5,+1

x1,x2,x3,x4+1/2,-1

x1+1/2,x2+1/2,x3+1/2,x4,+1

x1+1/2,x2,x3,x4,x5,x6+3/2,-1

save__space_group_symop_magn_ssg_centering.algebraic

_definition.id                 '_space_group_symop_magn_ssg_centering.algebraic'
_name.category_id                       space_group_symop_magn_ssg_centering
_name.object_id                         algebraic
_definition.update                      2016-05-24
_description.text                       
;
     A parsable string giving one of the centering or anti-centering
     operations of the magnetic superspace group in algebraic form.
     The form of such a string is identical to that expected for
     _space_group_symop_magn_ssg_operation.algebraic, except that the
     rotational part of a translation must always be the identity
     element.  See the description of
     _space_group_symop_magn_centering.id for more information about
     centering loops. This tag is intended for use with the BNS
     description of the magnetic basic cell.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Encode
loop_
  _description_example.case
  _description_example.detail
         'x1,x2,x3,x4,x5,+1'           'the identity element in (3+2)D'
                
         'x1,x2,x3,x4+1/2,-1'
;                                       a time-reversed superspace translation
                                        in (3+1)D based on a simple 180-degree
                                        phase shift of a single modulation
                                        vector'
;        
         'x1+1/2,x2+1/2,x3+1/2,x4,+1'
;                                       a non-time-reversed external
                                        body-center translation in (3+1)D
;  
         
         'x1+1/2,x2,x3,x4,x5,x6+3/2,-1'
;                                       a time-reversed superspace translation
                                        in (3+3)D that combines internal and
                                        external shifts
;
save_

_space_group_symop_magn_ssg_centering.id

CIF

An arbitrary identifier that uniquely labels each centering or
anti-centering translations in a looped list of magnetic
superspace-group symmetry operations. Most commonly, a sequence
of positive integers is used for this identification.   This tag
is intended for use with the BNS description of the magnetic
basic cell.
Analogous to the case of magnetic space groups, the magCIF
dictionary allows the subgroup of time-reversed and
non-time-reversed fractional translations of a magnetic superspace group
to be split off into a separate loop.  See the description of
_space_group_symop_magn_centering.id for more information about
centering loops.

save__space_group_symop_magn_ssg_centering.id

_definition.id                        '_space_group_symop_magn_ssg_centering.id'
_name.category_id                       space_group_symop_magn_ssg_centering
_name.object_id                         id
_definition.update                      2016-05-24
_description.text                       
;
     An arbitrary identifier that uniquely labels each centering or
     anti-centering translations in a looped list of magnetic
     superspace-group symmetry operations. Most commonly, a sequence
     of positive integers is used for this identification.   This tag
     is intended for use with the BNS description of the magnetic
     basic cell.
     Analogous to the case of magnetic space groups, the magCIF
     dictionary allows the subgroup of time-reversed and
     non-time-reversed fractional translations of a magnetic superspace group
     to be split off into a separate loop.  See the description of
     _space_group_symop_magn_centering.id for more information about
     centering loops.
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

SPACE_GROUP_SYMOP_MAGN_SSG_OPERATION

CIF

A looped list of magnetic superspace-group symmetry operations.

Analogous tags: msCIF:_space_group_symop.ssg_*

save_space_group_symop_magn_ssg_operation

_definition.id                          space_group_symop_magn_ssg_operation
_name.category_id                       MAGNETIC
_name.object_id                         space_group_symop_magn_ssg_operation
_definition.update                      2016-05-24
_description.text                       
;
     A looped list of magnetic superspace-group symmetry operations.

     Analogous tags: msCIF:_space_group_symop.ssg_*
;
_definition.scope                       Category
_definition.class                       Loop
loop_
    _category_key.name
        '_space_group_symop_magn_ssg_operation.id'
save_

_space_group_symop_magn_ssg_operation.algebraic

CIF

A parsable string giving one of the symmetry operations of the
magnetic  superspace group in algebraic form.  The analogy
between parsable labels for magnetic and non-magnetic symmetry
operations is perfect except for the fact that a magnetic symop
label ends with an additional piece of information ("-1" or "+1")
indicating that the operation is or is not time-reversed,
respectively. This tag is intended for use with the BNS
description of the magnetic basic cell.

Analogous tags: msCIF:_space_group_symop.ssg_operation_algebraic

Examples:

x1,x2,x3,x4,x5,x6,+1

x1,x2,x3,x4+1/2,-1

x1+1/2,x2+1/2,-x3,-x4,-1

x1-x2,x1,x3+1/3,x4-1/6,x5,+1

save__space_group_symop_magn_ssg_operation.algebraic

_definition.id                 '_space_group_symop_magn_ssg_operation.algebraic'
_name.category_id                       space_group_symop_magn_ssg_operation
_name.object_id                         algebraic
_definition.update                      2016-05-24
_description.text                       
;
     A parsable string giving one of the symmetry operations of the
     magnetic  superspace group in algebraic form.  The analogy
     between parsable labels for magnetic and non-magnetic symmetry
     operations is perfect except for the fact that a magnetic symop
     label ends with an additional piece of information ("-1" or "+1")
     indicating that the operation is or is not time-reversed,
     respectively. This tag is intended for use with the BNS
     description of the magnetic basic cell.

     Analogous tags: msCIF:_space_group_symop.ssg_operation_algebraic
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Describe
loop_
  _description_example.case
  _description_example.detail
         "x1,x2,x3,x4,x5,x6,+1"    "the identity element in (3+3)D."  
         'x1,x2,x3,x4+1/2,-1'
;                                   a superspace anti-centering translation
                                    based on a simple 180-degree phase shift
                                    of a single modulation vector
;        
         'x1+1/2,x2+1/2,-x3,-x4,-1'
;                                   a time-reversed n-glide perpendicular to
                                    a z-axis modulation
;      
         'x1-x2,x1,x3+1/3,x4-1/6,x5,+1'
;                                   a non-time-reversed 6_2 screw axis with
                                    phase shift along a pair of z-axis
                                    modulations
;
save_

_space_group_symop_magn_ssg_operation.id

CIF

An arbitrary identifier that uniquely labels each symmetry
operation in a looped list of magnetic superspace-group symmetry
operations. Most commonly, a sequence of positive  integers is
used for this identification.
The _space_group_symop_magn_ssg.id alias provides backwards
compatibility with the established magCIF prototype.

Analogous tags: msCIF:_space_group_symop_ssg_id

save__space_group_symop_magn_ssg_operation.id

_definition.id                        '_space_group_symop_magn_ssg_operation.id'
_name.category_id                       space_group_symop_magn_ssg_operation
_name.object_id                         id
_definition.update                      2016-05-24
loop_
  _alias.definition_id
  _alias.deprecation_date
    '_space_group_symop_magn_ssg.id'      2016-05-24

_description.text                       
;
     An arbitrary identifier that uniquely labels each symmetry
     operation in a looped list of magnetic superspace-group symmetry
     operations. Most commonly, a sequence of positive  integers is
     used for this identification.
     The _space_group_symop_magn_ssg.id alias provides backwards
     compatibility with the established magCIF prototype.

     Analogous tags: msCIF:_space_group_symop_ssg_id
;
_type.contents                          Text
_type.container                         Single
_type.purpose                           Key

save_

Revision history

Version 0.1 (2016-05-24) Initial automatic conversion from draft magCIF format (James Hester)

Version 0.9 (2016-05-27) Manual editing of examples and definition text to remove
        conversion artefacts.
      Reparenting of categories that are children of cif_core categories.

Version 0.9.1 (2016-05-30) Added import of cif_core dictionary. Added category keys and linked items.

Version 0.9.2 (2016-06-10) Added missing transformation and parent space group items. Enhanced type
      information

Version 0.9.3 (2016-06-23) Finalised outstanding issues from conversion.

Version 0.9.4 (2016-06-28) Added underscore aliases for datanames already in common use

Version 0.9.5 (2016-07-05) Added _space_group.magn_point_group_number;
        changed _space_group.magn_point_group
        to _space_group.magn_point_group_name

Version 0.9.6 (2016-10-10) Moved _space_group.magn_ items to new category _space_group_magn

Version 0.9.7 (2016-12-16) Editorial/consistency changes (B. McMahon)

Version 0.9.8 (2018-08-24) Added _atom_site_moment.magnitude, improved descriptions of _atom_site_moment
      .cartesion* items, corrected and improved *_symmform descriptions. Created
      the atom_site_rotation category. (B Campbell)

Version 0.9.9 (2023-01-17) Changed several instances of "Jones-Faithful notation" to
      "Jones faithful notation".

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Revision history

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData