forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Mn3Ge_IR2.mcif
83 lines (74 loc) · 1.88 KB
/
Mn3Ge_IR2.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
# CIF file created by ISOCIF, version 2.5.0
# Magnetic Space Group: 194.271 P6_3/m'm'c' (194.9.1502 P6_3/m'm'c')
#
# Lattice parameters: a=5.34700, b=5.34700, c=4.31600, alpha=90, beta=90, gamma=120
# Mn1 6h (x,2x,1/4;mx,2mx,0), x=0.84900, mx=0.57735
# Ge1 2c (1/3,2/3,1/4;0,0,0)
data_isocif-output
_audit_creation_method ISOCIF
_cell_length_a 5.34700
_cell_length_b 5.34700
_cell_length_c 4.31600
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_space_group_magn.number_BNS "194.271"
_space_group_magn.name_BNS "P6_3/m'm'c'"
_space_group_magn.number_OG "194.9.1502"
_space_group_magn.name_OG "P6_3/m'm'c'"
_space_group_magn.point_group "6/m'm'm'"
loop_
_space_group_magn_transforms.id
_space_group_magn_transforms.Pp_abc
_space_group_magn_transforms.source
1 a,b,c;0,0,0 "BNS"
2 a,b,c;0,0,0 "OG"
loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x-y,x,z+1/2,+1
3 -y,x-y,z,+1
4 -x,-y,z+1/2,+1
5 -x+y,-x,z,+1
6 y,-x+y,z+1/2,+1
7 x-y,-y,-z,+1
8 x,x-y,-z+1/2,+1
9 y,x,-z,+1
10 -x+y,y,-z+1/2,+1
11 -x,-x+y,-z,+1
12 -y,-x,-z+1/2,+1
13 -x,-y,-z,-1
14 -x+y,-x,-z+1/2,-1
15 y,-x+y,-z,-1
16 x,y,-z+1/2,-1
17 x-y,x,-z,-1
18 -y,x-y,-z+1/2,-1
19 -x+y,y,z,-1
20 -x,-x+y,z+1/2,-1
21 -y,-x,z,-1
22 x-y,-y,z+1/2,-1
23 x,x-y,z,-1
24 y,x,z+1/2,-1
loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 6 h 0.84900 0.69800 0.25000 1.00000
Ge1 Ge 2 c 0.33333 0.66667 0.25000 1.00000
loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 3.41565 6.83130 0.00000 mx,2mx,0