forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
magnetic.ncl.example.GdB4.mcif
142 lines (121 loc) · 3.68 KB
/
magnetic.ncl.example.GdB4.mcif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/17/2016 16:24:56
# Database entry: 0.9 GdB4
# Cif-like file for the case 0.9
data_5yOhtAoR
_audit_creation_date 2016-02-17
_audit_creation_method "Bilbao Crystallographic Server"
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'Gd B4'
_chemical_formula_weight ?
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
_citation_journal_abbrev "PHYSICAL REVIEW B"
_citation_journal_volume 73
_citation_page_first ?
_citation_page_last ?
_citation_article_id 212411
_citation_year 2006
_citation_DOI 10.1103/PhysRevB.73.212411
loop_
_citation_author_name
"Blanco, J.A."
_atomic_positions_source_database_code_ICSD .
_atomic_positions_source_other .
_transition_temperature 42
_experiment_temperature 2.2
loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?
_exptl_crystal_magnetic_properties_details
;
spherical neutron polarimetry (SNP)
modulus Gd moment = 7.14(17)
;
_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active, i.e. equivalence between irrep and magnetic space group assignment.
;
_parent_space_group.name_H-M 'P 4/m b m'
_parent_space_group.IT_number 127
_parent_space_group.transform_to_standard_Pp_abc 'a,b,c;0,0,0'
loop_
_magnetic_propagation_vector_seq_id
_magnetic_propagation_vector_kxkykz
k1 0,0,0
_magnetic_space_group.standard_setting 'yes'
_magnetic_space_group.transform_from_parent_Pp_abc 'a,b,c;0,0,0'
_magnetic_space_group.transform_to_standard_Pp_abc 'a,b,c;0,0,0'
loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Gd1 mx,mx,0
_space_group.magn_number_BNS 127.395
_space_group.magn_name_BNS "P 4/m' b' m' "
_space_group.magn_point_group "4/m'm'm'"
_space_group.magn_point_group_number "15.7.59"
_cell_length_a 7.1316
_cell_length_b 7.1316
_cell_length_c 4.0505
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
loop_
_space_group_symop.magn_id
_space_group_symop.magn_operation_xyz
_space_group_symop.magn_operation_mxmymz
1 x,y,z,+1 mx,my,mz
2 -y,x,z,+1 -my,mx,mz
3 y,-x,z,+1 my,-mx,mz
4 x+1/2,-y+1/2,-z,+1 mx,-my,-mz
5 -x+1/2,y+1/2,-z,+1 -mx,my,-mz
6 -x,-y,z,+1 -mx,-my,mz
7 y+1/2,x+1/2,-z,+1 my,mx,-mz
8 -y+1/2,-x+1/2,-z,+1 -my,-mx,-mz
9 -x,-y,-z,-1 -mx,-my,-mz
10 y,-x,-z,-1 my,-mx,-mz
11 -y,x,-z,-1 -my,mx,-mz
12 -x+1/2,y+1/2,z,-1 -mx,my,mz
13 x+1/2,-y+1/2,z,-1 mx,-my,mz
14 x,y,-z,-1 mx,my,-mz
15 -y+1/2,-x+1/2,z,-1 -my,-mx,mz
16 y+1/2,x+1/2,z,-1 my,mx,mz
loop_
_space_group_symop.magn_centering_id
_space_group_symop.magn_centering_xyz
_space_group_symop.magn_centering_mxmymz
1 x,y,z,+1 mx,my,mz
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd1 Gd 0.31746 0.81746 0.00000 1
B1 B 0.00000 0.00000 0.20290 1
B2 B 0.17590 0.03800 0.50000 1
B3 B 0.08670 0.58670 0.50000 1
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Gd1 5.05 5.05 0.0