From 80a547d8296057165d71194102c30653cda35528 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 5 Feb 2024 16:06:37 +0200 Subject: [PATCH 1/9] Added examples for some of the symmform items as given in issue #67. Specifically, examples were added 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. --- cif_mag.dic | 87 ++++++++++++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 82 insertions(+), 5 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 06e0ffe..da5720f 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -10,7 +10,7 @@ data_MAGNETIC_CIF _dictionary.title MAGNETIC_CIF _dictionary.class Instance _dictionary.version 0.9.9 - _dictionary.date 2024-01-19 + _dictionary.date 2024-02-05 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/magnetic_dic/main/cif_mag.dic _dictionary.ddl_conformance 3.11.09 @@ -1394,7 +1394,7 @@ 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 2024-02-05 _description.text ; See the description and example given for the @@ -1407,6 +1407,29 @@ 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 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_ save_atom_site_moment_fourier_param.phase @@ -1445,7 +1468,7 @@ 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 2024-02-05 _description.text ; See the description and example given for the @@ -1458,6 +1481,33 @@ 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 number 2. +; + -0.38110*mzp1 +; + Equal to -0.38110 times the phase of the z component of the magnetic + vector amplitude of modulation number 1. +; + 180-myp3 +; + Equal to 180 degrees minus the phase of the y component of the magnetic + vector amplitude of modulation number 3. +; + save_ save_atom_site_moment_fourier_param.sin @@ -1492,7 +1542,7 @@ 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 2024-02-05 _description.text ; See the description and example given for the @@ -1505,6 +1555,29 @@ 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 number 2. +; + -0.5*mzs1 +; + Equal to -0.5 times the sine part of the z component of the magnetic + vector amplitude of modulation number 1. +; + 0.03271*myc3 +; + Equal to 0.03271 times the cosine part of the y component of the + magnetic vector amplitude of modulation number 3. +; + save_ save_ATOM_SITE_MOMENT_SPECIAL_FUNC @@ -4383,7 +4456,7 @@ save_ _atom_site_moment .cartesion* items, corrected and improved *_symmform descriptions. Created the atom_site_rotation category. (B Campbell) ; - 0.9.9 2024-01-19 + 0.9.9 2024-02-05 ; Changed several instances of "Jones-Faithful notation" to "Jones faithful notation". @@ -4398,4 +4471,8 @@ save_ _space_group_magn.point_group_number in favour of the newly added _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. ; From acc122df707e61642e86532f7a1bcd03503ecaea Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 5 Feb 2024 16:39:12 +0200 Subject: [PATCH 2/9] Replace examples of _atom_site_moment_fourier_param.phase_symmform. The previous example was replaced by examples provided in issue #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. --- cif_mag.dic | 102 +++++++++++++++++++++++----------------------------- 1 file changed, 45 insertions(+), 57 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index da5720f..4113f80 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -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 @@ -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 @@ -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 @@ -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 @@ -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_ @@ -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. ; From 6732c658cc40faf06fe53d95766e392eed37aa58 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 5 Feb 2024 16:51:13 +0200 Subject: [PATCH 3/9] Update references to other data items and categories in symmform definitions. --- cif_mag.dic | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 4113f80..9376b75 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1283,6 +1283,8 @@ save_atom_site_moment_fourier_param.cos_symmform 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. ; @@ -1382,8 +1384,9 @@ save_atom_site_moment_fourier_param.modulus_symmform _definition.update 2024-02-05 _description.text ; - See the description and example given for the - _atom_site_moment_Fourier_param.cos_symmform item. + See the description of the _atom_site_moment_Fourier_param.cos_symmform + data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM + category. ; _name.category_id atom_site_moment_Fourier_param _name.object_id modulus_symmform @@ -1456,8 +1459,9 @@ save_atom_site_moment_fourier_param.phase_symmform _definition.update 2024-02-05 _description.text ; - See the description and example given for the - _atom_site_moment_Fourier_param.cos_symmform item. + See the description of the _atom_site_moment_Fourier_param.cos_symmform + data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM + category. ; _name.category_id atom_site_moment_Fourier_param _name.object_id phase_symmform @@ -1530,8 +1534,9 @@ save_atom_site_moment_fourier_param.sin_symmform _definition.update 2024-02-05 _description.text ; - See the description and example given for the - _atom_site_moment_Fourier_param.cos_symmform item. + See the description of the _atom_site_moment_Fourier_param.cos_symmform + data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM + category. ; _name.category_id atom_site_moment_Fourier_param _name.object_id sin_symmform @@ -4457,7 +4462,7 @@ save_ _space_group_magn.point_group_name_H-M and _space_group_magn.point_group_number_Litvin. - Added or update examples for the + 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 From 611794ac221016f1541a40aa74e559419dd89bba Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 6 Feb 2024 14:51:54 +0200 Subject: [PATCH 4/9] Add a missing sign in description. --- cif_mag.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_mag.dic b/cif_mag.dic index 9376b75..0091548 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1479,7 +1479,7 @@ save_atom_site_moment_fourier_param.phase_symmform ; -90 ; - Equal to 90 degrees. + Equal to -90 degrees. ; mxp2 ; From 6abf3fbbc256960bbfda349a06dca07597dd745a Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 6 Feb 2024 15:19:53 +0200 Subject: [PATCH 5/9] Updated symmform example descriptions. --- cif_mag.dic | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 0091548..68ad6f2 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1305,17 +1305,17 @@ save_atom_site_moment_fourier_param.cos_symmform mxm2 ; Equal to the modulus of the x component of the magnetic vector - amplitude of modulation number 2. + 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 number 1. + 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 number 3. + vector amplitude of modulation identified by numeric code 3. ; save_ @@ -1405,17 +1405,17 @@ save_atom_site_moment_fourier_param.modulus_symmform mxm2 ; Equal to the modulus of the x component of the magnetic vector - amplitude of modulation number 2. + 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 number 1. + 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 number 3. + vector amplitude of modulation identified by numeric code 3. ; save_ @@ -1484,17 +1484,17 @@ save_atom_site_moment_fourier_param.phase_symmform mxp2 ; Equal to the phase of the x component of the magnetic vector amplitude - of modulation number 2. + of modulation identified by numeric code 2. ; -0.38110*mzp1 ; Equal to -0.38110 times the phase of the z component of the magnetic - vector amplitude of modulation number 1. + vector amplitude of modulation identified by numeric code 1. ; 180-myp3 ; Equal to 180 degrees minus the phase of the y component of the magnetic - vector amplitude of modulation number 3. + vector amplitude of modulation identified by numeric code 3. ; save_ @@ -1555,17 +1555,17 @@ save_atom_site_moment_fourier_param.sin_symmform mxc2 ; Equal to the cosine part of the x component of the magnetic vector - amplitude of modulation number 2. + 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 number 1. + 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 number 3. + magnetic vector amplitude of modulation identified by numeric code 3. ; save_ From a8e739bbeec8388bd60e87c52b2086a18b31f3c1 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 6 Feb 2024 18:03:39 +0200 Subject: [PATCH 6/9] Update symmform item descriptions followings comments given in issue #67. The symmform symbolic expression description part was copied from the definition of `_atom_site_moment_Fourier_param.cos_symmform` and adapted to better reflect the syntax of each individual item. --- cif_mag.dic | 134 ++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 103 insertions(+), 31 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 68ad6f2..47f894b 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1268,20 +1268,30 @@ save_atom_site_moment_fourier_param.cos_symmform _definition.update 2024-02-05 _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 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. See also the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM category. @@ -1384,9 +1394,30 @@ save_atom_site_moment_fourier_param.modulus_symmform _definition.update 2024-02-05 _description.text ; - See the description of the _atom_site_moment_Fourier_param.cos_symmform - data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM - category. + 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 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. ; _name.category_id atom_site_moment_Fourier_param _name.object_id modulus_symmform @@ -1459,9 +1490,32 @@ save_atom_site_moment_fourier_param.phase_symmform _definition.update 2024-02-05 _description.text ; - See the description of the _atom_site_moment_Fourier_param.cos_symmform - data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM - category. + 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 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. ; _name.category_id atom_site_moment_Fourier_param _name.object_id phase_symmform @@ -1486,15 +1540,10 @@ save_atom_site_moment_fourier_param.phase_symmform Equal to the phase of the x component of the magnetic vector amplitude of modulation identified by numeric code 2. ; - -0.38110*mzp1 + -myp3+15.01938 ; - Equal to -0.38110 times the phase of the z component of the magnetic - vector amplitude of modulation identified by numeric code 1. -; - 180-myp3 -; - Equal to 180 degrees minus the phase of the y component of the magnetic - vector amplitude of modulation identified by numeric code 3. + 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_ @@ -1534,9 +1583,32 @@ save_atom_site_moment_fourier_param.sin_symmform _definition.update 2024-02-05 _description.text ; - See the description of the _atom_site_moment_Fourier_param.cos_symmform - data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM - category. + 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 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. + + 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 From 8805483f05687426dd17833405f9981a1a0ea2b9 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 6 Feb 2024 18:14:35 +0200 Subject: [PATCH 7/9] Update the description of the 4th symmform symbol character. As specified in https://github.com/COMCIFS/magnetic_dic/issues/67#issuecomment-1928842478, the 4th character is a numeric code as specified in the _atom_site_moment_Fourier.wave_vector_seq_id data item. --- cif_mag.dic | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 47f894b..de5b32d 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1285,7 +1285,8 @@ save_atom_site_moment_fourier_param.cos_symmform (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 that indicates the modulation vector. + (4) The 4th character is an integer numeric 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 @@ -1411,7 +1412,8 @@ save_atom_site_moment_fourier_param.modulus_symmform (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 that indicates the modulation vector. + (4) The 4th character is an integer numeric 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 @@ -1509,7 +1511,8 @@ save_atom_site_moment_fourier_param.phase_symmform (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 that indicates the modulation vector. + (4) The 4th character is an integer numeric 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 @@ -1600,7 +1603,8 @@ save_atom_site_moment_fourier_param.sin_symmform (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 that indicates the modulation vector. + (4) The 4th character is an integer numeric 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 From 3acb9e0d568d3c8847b1de3e17199a1bd3276577 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Tue, 6 Feb 2024 18:20:44 +0200 Subject: [PATCH 8/9] Remove whitespace. --- cif_mag.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_mag.dic b/cif_mag.dic index de5b32d..e923d93 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1500,7 +1500,7 @@ save_atom_site_moment_fourier_param.phase_symmform 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 From 0bf076f6525713bae8b2011dde8757c6ad07d68e Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 7 Feb 2024 00:03:53 +0200 Subject: [PATCH 9/9] Change "integer numeric code" to "integer code". --- cif_mag.dic | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index e923d93..0a166ed 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -1285,8 +1285,8 @@ save_atom_site_moment_fourier_param.cos_symmform (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 numeric code that identifies the - modulation vector (see _atom_site_moment_Fourier.wave_vector_seq_id). + (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 @@ -1412,8 +1412,8 @@ save_atom_site_moment_fourier_param.modulus_symmform (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 numeric code that identifies the - modulation vector (see _atom_site_moment_Fourier.wave_vector_seq_id). + (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 @@ -1511,8 +1511,8 @@ save_atom_site_moment_fourier_param.phase_symmform (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 numeric code that identifies the - modulation vector (see _atom_site_moment_Fourier.wave_vector_seq_id). + (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 @@ -1603,8 +1603,8 @@ save_atom_site_moment_fourier_param.sin_symmform (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 numeric code that identifies the - modulation vector (see _atom_site_moment_Fourier.wave_vector_seq_id). + (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