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Merge pull request #68 from vaitkus/add-more-symmform-examples
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Update symmform examples
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@vaitkus
vaitkus authored Feb 23, 2024
2 parents bd9ebdc + 13da0ec commit 07565c6
Showing 1 changed file with 213 additions and 67 deletions.
280 changes: 213 additions & 67 deletions cif_mag.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -1174,7 +1174,7 @@ save_ATOM_SITE_MOMENT_FOURIER_PARAM
_definition.id ATOM_SITE_MOMENT_FOURIER_PARAM
_definition.scope Category
_definition.class Loop
_definition.update 2016-05-24
_definition.update 2024-02-07
_description.text
;
Data items in this category record details about the
Expand Down Expand Up @@ -1221,14 +1221,14 @@ save_ATOM_SITE_MOMENT_FOURIER_PARAM
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
1 Fe_1 1 x 0.00000 0.84852 0 mxs
2 Fe_1 1 y 0.00000 0.42426 0 0.50000*mxs
1 Fe_1 1 x 0.00000 0.84852 0 mxs1
2 Fe_1 1 y 0.00000 0.42426 0 0.50000*mxs1
3 Fe_1 1 z 0.00000 0.00000 0 0
4 Fe_1 2 x 0.00000 -0.42426 0 -0.50000*mxs
5 Fe_1 2 y 0.00000 -0.84852 0 -mxs
4 Fe_1 2 x 0.00000 -0.42426 0 -0.50000*mxs1
5 Fe_1 2 y 0.00000 -0.84852 0 -mxs1
6 Fe_1 2 z 0.00000 0.00000 0 0
7 Fe_1 3 x -0.42426 0.00000 -0.50000*mxs 0
8 Fe_1 3 y 0.42426 0.00000 0.50000*mxs 0
7 Fe_1 3 x -0.42426 0.00000 -0.50000*mxs1 0
8 Fe_1 3 y 0.42426 0.00000 0.50000*mxs1 0
9 Fe_1 3 z 0.00000 0.00000 0 0
;
_description_example.detail
Expand Down Expand Up @@ -1272,23 +1272,36 @@ save_atom_site_moment_fourier_param.cos_symmform

_definition.id '_atom_site_moment_Fourier_param.cos_symmform'
_alias.definition_id '_atom_site_moment_Fourier_param_cos_symmform'
_definition.update 2016-05-24
_definition.update 2024-02-07
_description.text
;
A symbolic expression that indicates the symmetry-restricted form of
this modulation component for the affected Wyckoff site. The
expression can include a zero, a symbol, or a symbol
multiplied ('*') by a numerical prefactor. An allowed symbol is a
string that contains the following parts. (1) The 1st character
is "m" for magnetic. (2) The 2nd character is one of "x", "y", or
"z", to indicate the magnetic component to be modulated. (3) The
3rd character is one of "m" for modulus, "p" for phase, "c" for
cosine, or "s" for sine. (4) The 4th character is an integer that
indicates the modulation vector. To use the same symbol with modulation
components belonging to symmetry related axes and/or wave vectors,
is to point out symmetry relationships amongst them. Obviously,
modulation components belonging to symmetry-distinct atoms,
axes, or wave vectors cannot be related by symmetry.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the cosine part to
be proportional to one of the independent cosine or sine parameters of the
modulation. The value of this item indicates both the independent parameter
and the proportionality constant, which may be zero.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is either "c" for cosine or "s" for sine.
(4) The 4th character is an integer code that identifies the modulation
vector (see _atom_site_moment_Fourier.wave_vector_seq_id).

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.

See also the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM category.

Analogous tags: none, though analogous tags are needed for
displace, occ, U, and aniso waves.
Expand All @@ -1299,43 +1312,28 @@ save_atom_site_moment_fourier_param.cos_symmform
_type.source Assigned
_type.container Single
_type.contents Text
_description_example.case
;
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

loop_
_atom_site_moment_Fourier.id
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
1 Fe_1 1 x 0.00000 0.84852 0 mxs1
2 Fe_1 1 y 0.00000 0.42426 0 0.50000*mxs1
3 Fe_1 1 z 0.00000 0.00000 0 0
4 Fe_1 2 x 0.00000 -0.42426 0 -0.50000*mxs1
5 Fe_1 2 y 0.00000 -0.84852 0 -mxs1
6 Fe_1 2 z 0.00000 0.00000 0 0
7 Fe_1 3 x -0.42426 0.00000 -0.50000*mxs1 0
8 Fe_1 3 y 0.42426 0.00000 0.50000*mxs1 0
9 Fe_1 3 z 0.00000 0.00000 0 0
_description_example.case
_description_example.detail
0
;
Equal to zero.
;
mxm2
;
Equal to the modulus of the x component of the magnetic vector
amplitude of modulation identified by numeric code 2.
;
-0.5*mzm1
;
Equal to -0.5 times the modulus of the z component of the magnetic
vector amplitude of modulation identified by numeric code 1.
;
0.03271*mym3
;
Equal to 0.03271 times the modulus of the y component of the magnetic
vector amplitude of modulation identified by numeric code 3.
;

save_
Expand Down Expand Up @@ -1401,11 +1399,34 @@ save_atom_site_moment_fourier_param.modulus_symmform
'_atom_site_moment_Fourier_param.modulus_symmform'
_alias.definition_id
'_atom_site_moment_Fourier_param_modulus_symmform'
_definition.update 2016-05-24
_definition.update 2024-02-07
_description.text
;
See the description and example given for the
_atom_site_moment_Fourier_param.cos_symmform item.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the modulus to either
be zero or equal to one of the independent moduli of the modulation. The
value of this item indicates both the independent modulus and the
proportionality constant.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is one of "m" for modulus.
(4) The 4th character is an integer code that identifies the modulation
vector (see _atom_site_moment_Fourier.wave_vector_seq_id).

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id modulus_symmform
Expand All @@ -1414,6 +1435,29 @@ save_atom_site_moment_fourier_param.modulus_symmform
_type.container Single
_type.contents Text

loop_
_description_example.case
_description_example.detail
0
;
Equal to zero.
;
mxm2
;
Equal to the modulus of the x component of the magnetic vector
amplitude of modulation identified by numeric code 2.
;
-0.5*mzm1
;
Equal to -0.5 times the modulus of the z component of the magnetic
vector amplitude of modulation identified by numeric code 1.
;
0.03271*mym3
;
Equal to 0.03271 times the modulus of the y component of the magnetic
vector amplitude of modulation identified by numeric code 3.
;

save_

save_atom_site_moment_fourier_param.phase
Expand Down Expand Up @@ -1452,11 +1496,36 @@ save_atom_site_moment_fourier_param.phase_symmform
'_atom_site_moment_Fourier_param.phase_symmform'
_alias.definition_id
'_atom_site_moment_Fourier_param_phase_symmform'
_definition.update 2016-05-24
_definition.update 2024-02-07
_description.text
;
See the description and example given for the
_atom_site_moment_Fourier_param.cos_symmform item.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the phase to be a
linear function of one of the independent phases of the modulation. The
value of this item indicates both the slope (must be +1, 0, or -1) and
the intercept of this linear function.

The expression can include a symbol, a numeric intercept constant, or a
combination of the two in which the symbol is followed by the signed
constant. The symbol must be prefixed by a minus sign ('-') when the slope
is -1, and must be omitted when the slope is 0. An allowed symbol is a
string that contains the following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is "p" for phase.
(4) The 4th character is an integer code that identifies the modulation
vector (see _atom_site_moment_Fourier.wave_vector_seq_id).

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id phase_symmform
Expand All @@ -1465,6 +1534,28 @@ save_atom_site_moment_fourier_param.phase_symmform
_type.container Single
_type.contents Text

loop_
_description_example.case
_description_example.detail
0
;
Equal to zero.
;
-90
;
Equal to -90 degrees.
;
mxp2
;
Equal to the phase of the x component of the magnetic vector amplitude
of modulation identified by numeric code 2.
;
-myp3+15.01938
;
Equal to 15.01938 degrees minus the phase of the y component of the
magnetic vector amplitude of modulation identified by numeric code 3.
;

save_

save_atom_site_moment_fourier_param.sin
Expand Down Expand Up @@ -1499,11 +1590,36 @@ save_atom_site_moment_fourier_param.sin_symmform

_definition.id '_atom_site_moment_Fourier_param.sin_symmform'
_alias.definition_id '_atom_site_moment_Fourier_param_sin_symmform'
_definition.update 2016-05-24
_definition.update 2024-02-07
_description.text
;
See the description and example given for the
_atom_site_moment_Fourier_param.cos_symmform item.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the sine part to be
proportional to one of the independent cosine or sine parameters of the
modulation. The value of this item indicates both the independent parameter
and the proportionality constant, which may be zero.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is either "c" for cosine or "s" for sine.
(4) The 4th character is an integer code that identifies the modulation
vector (see _atom_site_moment_Fourier.wave_vector_seq_id).

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.

See also the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM category.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id sin_symmform
Expand All @@ -1512,6 +1628,29 @@ save_atom_site_moment_fourier_param.sin_symmform
_type.container Single
_type.contents Text

loop_
_description_example.case
_description_example.detail
0
;
Equal to zero.
;
mxc2
;
Equal to the cosine part of the x component of the magnetic vector
amplitude of modulation identified by numeric code 2.
;
-0.5*mzs1
;
Equal to -0.5 times the sine part of the z component of the magnetic
vector amplitude of modulation identified by numeric code 1.
;
0.03271*myc3
;
Equal to 0.03271 times the cosine part of the y component of the
magnetic vector amplitude of modulation identified by numeric code 3.
;

save_

save_ATOM_SITE_MOMENT_SPECIAL_FUNC
Expand Down Expand Up @@ -4413,4 +4552,11 @@ save_

Restricted the values of _atom_site_moment_Fourier.wave_vector_seq_id
to positive integers.

Updated definitions and added examples for the
_atom_site_moment_Fourier_param.cos_symmform,
_atom_site_moment_Fourier_param.sin_symmform,
_atom_site_moment_Fourier_param.modulus_symmform and
_atom_site_moment_Fourier_param.phase_symmform data items.
Update example of the ATOM_SITE_MOMENT_FOURIER_PARAM category.
;

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