diff --git a/cif_mag.dic b/cif_mag.dic index 10321cd..1f82c88 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -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 @@ -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 @@ -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. @@ -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_ @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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. ;