Modulated and composite structures dictionary (msCIF) version 1.0.1
Category ATOM_SITE_DISPLACE_FOURIER_PARAM
Name:'_atom_site_displace_Fourier_param_[]'
Definition:
Data items in the ATOM_SITE_DISPLACE_FOURIER_PARAM category record details about the coefficients of the Fourier series used to describe the displacive modulation of an atom or rigid group. In the case of rigid groups, items in this category would only include the translational part of the modulation. The rotational part would appear in a separate list of items belonging to the ATOM_SITE_ROT_FOURIER_PARAM category. The Fourier components are defined in the category ATOM_SITE_DISPLACE_FOURIER and are listed separately.Examples:
Example 1 - based on the modulated structure of inorganic misfit layer
(LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.
Matter, 3, 1247-1263].
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_description
1 0.568 'First harmonic'
2 1.136 'Second harmonic'
loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
Nb1z1 Nb1 z 1
Nb1x2 Nb1 x 2
Nb1y2 Nb1 y 2
S1x1 S1 x 1
S1y1 S1 y 1
S1z1 S1 z 1
S1x2 S1 x 2
S1y2 S1 y 2
S1z2 S1 z 2
loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Nb1z1 -0.0006(2) 0.
Nb1x2 0. 0.0078(17)
Nb1y2 -0.0014(7) 0.
S1x1 0. -0.0134(85)
S1y1 -0.0022(12) 0.
S1z1 0.0014(14) 0.
S1x2 0. -0.0129(27)
S1y2 -0.0073(27) 0.
S1z2 -0.0012(3) 0.
|
Example 2 - based on the modulated structure of inorganic misfit layer
(LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.
Matter, 3, 1247-1263].
# NbS2 subsystem has been chosen as reference, i.e. its
# W matrix is the unit matrix.
loop_
_cell_subsystem_code
_cell_subsystem_description
_cell_subsystem_matrix_W_1_1
_cell_subsystem_matrix_W_1_4
_cell_subsystem_matrix_W_2_2
_cell_subsystem_matrix_W_3_3
_cell_subsystem_matrix_W_4_1
_cell_subsystem_matrix_W_4_4
NbS2 '1st subsystem' 1 0 1 1 0 1
LaS '2nd subsystem' 0 1 1 1 1 0
# The modulation wave vectors are referred to the reciprocal
# basis of each subsystem. They are related to the reciprocal
# basis used to index the whole diffraction pattern through
# the W matrices.
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_z
_atom_site_Fourier_wave_vector_description
1 0.568 0 'First harmonic'
2 1.136 0 'Second harmonic'
3 1.761 0.5 'First harmonic'
4 3.522 1.0 'Second harmonic'
# The modulation coefficients given below are referred to
# each subsystem.
loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
Nb1z1_NbS2 Nb1 z 1
Nb1x2_NbS2 Nb1 x 2
Nb1y2_NbS2 Nb1 y 2
S1x1_NbS2 S1 x 1
S1y1_NbS2 S1 y 1
S1z1_NbS2 S1 z 1
S1x2_NbS2 S1 x 2
S1y2_NbS2 S1 y 2
S1z2_NbS2 S1 z 2
La1x3_LaS La1 x 3
La1y3_LaS La1 y 3
La1z3_LaS La1 z 3
La1x4_LaS La1 x 4
La1y4_LaS La1 y 4
La1z4_LaS La1 z 4
S2x3_LaS S2 x 3
S2y3_LaS S2 y 3
S2z3_LaS S2 z 3
S2x4_LaS S2 x 4
S2y4_LaS S2 y 4
S2z4_LaS S2 z 4
loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Nb1z1_NbS2 -0.0006(2) 0.
Nb1x2_NbS2 0. 0.0078(17)
Nb1y2_NbS2 -0.0014(7) 0.
S1x1_NbS2 0. -0.0134(85)
S1y1_NbS2 -0.0022(12) 0.
S1z1_NbS2 0.0014(14) 0.
S1x2_NbS2 0. -0.0129(27)
S1y2_NbS2 -0.0073(27) 0.
S1z2_NbS2 -0.0012(3) 0.
La1x3_LaS 0. -0.0010(22)
La1y3_LaS 0.0174(4) 0.
La1z3_LaS -0.0005(3) 0.
La1x4_LaS 0. 0.0144(7)
La1y4_LaS 0.0001(14) 0.
La1z4_LaS 0.0008(3) 0.
S2x3_LaS 0. 0.0059(70)
S2y3_LaS 0.0081(16) 0.
S2z3_LaS 0.0009(12) 0.
S2x4_LaS 0. -0.0030(30)
S2y4_LaS 0.0002(56) 0.
S2z4_LaS 0.0007(10) 0.
|
Example 3 - based on the modulated structure of inorganic misfit layer
(LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.
Matter, 3, 1247-1263].
#
# The same structural data but expressed using a set of linked data blocks
#
# Items concerning the modulated structure of the first
# subsystem
data_LaSNbS2_MOD_NbS2
_audit_block_code 1997-07-24|LaSNbS2|G.M.|_MOD_NbS2
loop_
_audit_link_block_code
_audit_link_block_description
1997-07-24|LaSNbS2|G.M.|
'common experimental and publication data'
1997-07-24|LaSNbS2|G.M.|_REFRNCE
'reference structure (common data)'
1997-07-21|LaSNbS2|G.M.|_MOD
'modulated structure (common data)'
1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2
'reference structure (1st subsystem)'
. 'modulated structure (1st subsystem)'
1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS
'reference structure (2nd subsystem)'
1997-07-21|LaSNbS2|G.M.|_MOD_LaS
'modulated structure (2nd subsystem)'
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_description
1 0.568 'First harmonic'
2 1.136 'Second harmonic'
loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
Nb1z1 Nb1 z 1
Nb1x2 Nb1 x 2
Nb1y2 Nb1 y 2
S1x1 S1 x 1
S1y1 S1 y 1
S1z1 S1 z 1
S1x2 S1 x 2
S1y2 S1 y 2
S1z2 S1 z 2
loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Nb1z1 -0.0006(2) 0.
Nb1x2 0. 0.0078(17)
Nb1y2 -0.0014(7) 0.
S1x1 0. -0.0134(85)
S1y1 -0.0022(12) 0.
S1z1 0.0014(14) 0.
S1x2 0. -0.0129(27)
S1y2 -0.0073(27) 0.
S1z2 -0.0012(3) 0.
#### End of modulated structure first subsystem data ######
# Items concerning the modulated structure of the second
# subsystem
data_LaSNbS2_MOD_LaS
_audit_block_code 1997-07-24|LaSNbS2|G.M.|_MOD_LaS
loop_
_audit_link_block_code
_audit_link_block_description
1997-07-24|LaSNbS2|G.M.|
'common experimental and publication data'
1997-07-24|LaSNbS2|G.M.|_REFRNCE
'reference structure (common data)'
1997-07-21|LaSNbS2|G.M.|_MOD
'modulated structure (common data)'
1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2
'reference structure (1st subsystem)'
1997-07-21|LaSNbS2|G.M.|_MOD_NbS2
'modulated structure (1st subsystem)'
1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS
'reference structure (2nd subsystem)'
. 'modulated structure (2nd subsystem)'
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_z
_atom_site_Fourier_wave_vector_description
1 1.761 0.5 'First harmonic'
2 3.522 1.0 'Second harmonic'
loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
La1x1 La1 x 1
La1y1 La1 y 1
La1z1 La1 z 1
La1x2 La1 x 2
La1y2 La1 y 2
La1z2 La1 z 2
S2x1 S2 x 1
S2y1 S2 y 1
S2z1 S2 z 1
S2x2 S2 x 2
S2y2 S2 y 2
S2z2 S2 z 2
loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
La1x1 0. -0.0010(22)
La1y1 0.0174(4) 0.
La1z1 -0.0005(3) 0.
La1x2 0. 0.0144(7)
La1y2 0.0001(14) 0.
La1z2 0.0008(3) 0.
S2x1 0. 0.0059(70)
S2y1 0.0081(16) 0.
S2z1 0.0009(12) 0.
S2x2 0. -0.0030(30)
S2y2 0.0002(56) 0.
S2z2 0.0007(10) 0.
### End of modulated structure second subsystem data ######
|
Example 4 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,
75-84]. Note the entry from the ATOM_SITES_DISPLACE_FOURIER
category to describe collective information relating to all
the atom sites.
_atom_sites_displace_Fourier_axes_description
; a1 and a2 are respectively the long molecular axis
and the axis normal to the mean molecular plane.
;
loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
Byphenyl_a1_1 Biphenyl a1 1
loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_modulus
_atom_site_displace_Fourier_param_phase
Byphenyl_a1_1 0.035(5) 0.
|
Type: null
Category: category_overview
