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Replace examples of _atom_site_moment_fourier_param.phase_symmform.
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The previous example was replaced by examples provided in issue COMCIFS#67.
The previous value was merge with the example of the
ATOM_SITE_MOMENT_FOURIER_PARAM category. The category example was only slightly
modified by replacing the dotless data names with their dotted counterparts
and correcting several symmform values that lacked a trailing modulation
number.
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@vaitkus
vaitkus committed Feb 5, 2024
1 parent 80a547d commit acc122d
Showing 1 changed file with 45 additions and 57 deletions.
102 changes: 45 additions & 57 deletions cif_mag.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -1167,7 +1167,7 @@ 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 2024-02-05
_description.text
;
Data items in this category record details about the
Expand All @@ -1189,19 +1189,19 @@ save_ATOM_SITE_MOMENT_FOURIER_PARAM
_description_example.case
;
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
_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
_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
Expand All @@ -1214,14 +1214,14 @@ 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 @@ -1265,7 +1265,7 @@ 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 2024-02-05
_description.text
;
A symbolic expression that indicates the symmetry-restricted form of
Expand All @@ -1292,43 +1292,28 @@ 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 number 2.
;
-0.5*mzm1
;
Equal to -0.5 times the modulus of the z component of the magnetic
vector amplitude of modulation number 1.
;
0.03271*mym3
;
Equal to 0.03271 times the modulus of the y component of the magnetic
vector amplitude of modulation number 3.
;

save_
Expand Down Expand Up @@ -4472,7 +4457,10 @@ save_
_space_group_magn.point_group_name_H-M and
_space_group_magn.point_group_number_Litvin.

Added examples for the _atom_site_moment_Fourier_param.modulus_symmform,
_atom_site_moment_Fourier_param.phase_symmform and
_atom_site_moment_Fourier_param_sin_symmform data items.
Added or update 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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