MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	y,x,-z+1/2,+1	{ 2₁₁₀ \| 0 0 1/2 }
5	-x,-x+y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
6	x-y,-y,-z+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
7	-x,-y,-z,+1	{ -1 \| 0 }
8	y,-x+y,-z,+1	{ -3⁺₀₀₁ \| 0 }
9	x-y,x,-z,+1	{ -3^-₀₀₁ \| 0 }
10	-y,-x,z+1/2,+1	{ m₁₁₀ \| 0 0 1/2 }
11	x,x-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
12	-x+y,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
13	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
14	-y,x-y,z+1/2,-1	{ 3'⁺₀₀₁ \| 0 0 1/2 }
15	-x+y,-x,z+1/2,-1	{ 3'^-₀₀₁ \| 0 0 1/2 }
16	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
17	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }
18	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
19	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
20	y,-x+y,-z+1/2,-1	{ -3'⁺₀₀₁ \| 0 0 1/2 }
21	x-y,x,-z+1/2,-1	{ -3'^-₀₀₁ \| 0 0 1/2 }
22	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
23	x,x-y,z,-1	{ m'₀₁₀ \| 0 }
24	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
(1/3,2/3,2/3) + set click here to show and hide
25	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
26	-y+1/3,x-y+2/3,z+2/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 2/3 }
27	-x+y+1/3,-x+2/3,z+2/3,+1	{ 3^-₀₀₁ \| 1/3 2/3 2/3 }
28	y+1/3,x+2/3,-z+1/6,+1	{ 2₁₁₀ \| 1/3 2/3 1/6 }
29	-x+1/3,-x+y+2/3,-z+1/6,+1	{ 2₀₁₀ \| 1/3 2/3 1/6 }
30	x-y+1/3,-y+2/3,-z+1/6,+1	{ 2₁₀₀ \| 1/3 2/3 1/6 }
31	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
32	y+1/3,-x+y+2/3,-z+2/3,+1	{ -3⁺₀₀₁ \| 1/3 2/3 2/3 }
33	x-y+1/3,x+2/3,-z+2/3,+1	{ -3^-₀₀₁ \| 1/3 2/3 2/3 }
34	-y+1/3,-x+2/3,z+1/6,+1	{ m₁₁₀ \| 1/3 2/3 1/6 }
35	x+1/3,x-y+2/3,z+1/6,+1	{ m₀₁₀ \| 1/3 2/3 1/6 }
36	-x+y+1/3,y+2/3,z+1/6,+1	{ m₁₀₀ \| 1/3 2/3 1/6 }
(1/3,2/3,1/6)' + set click here to show and hide
37	x+1/3,y+2/3,z+1/6,-1	{ 1' \| 1/3 2/3 1/6 }
38	-y+1/3,x-y+2/3,z+1/6,-1	{ 3'⁺₀₀₁ \| 1/3 2/3 1/6 }
39	-x+y+1/3,-x+2/3,z+1/6,-1	{ 3'^-₀₀₁ \| 1/3 2/3 1/6 }
40	y+1/3,x+2/3,-z+2/3,-1	{ 2'₁₁₀ \| 1/3 2/3 2/3 }
41	-x+1/3,-x+y+2/3,-z+2/3,-1	{ 2'₀₁₀ \| 1/3 2/3 2/3 }
42	x-y+1/3,-y+2/3,-z+2/3,-1	{ 2'₁₀₀ \| 1/3 2/3 2/3 }
43	-x+1/3,-y+2/3,-z+1/6,-1	{ -1' \| 1/3 2/3 1/6 }
44	y+1/3,-x+y+2/3,-z+1/6,-1	{ -3'⁺₀₀₁ \| 1/3 2/3 1/6 }
45	x-y+1/3,x+2/3,-z+1/6,-1	{ -3'^-₀₀₁ \| 1/3 2/3 1/6 }
46	-y+1/3,-x+2/3,z+2/3,-1	{ m'₁₁₀ \| 1/3 2/3 2/3 }
47	x+1/3,x-y+2/3,z+2/3,-1	{ m'₀₁₀ \| 1/3 2/3 2/3 }
48	-x+y+1/3,y+2/3,z+2/3,-1	{ m'₁₀₀ \| 1/3 2/3 2/3 }
(2/3,1/3,1/3) + set click here to show and hide
49	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
50	-y+2/3,x-y+1/3,z+1/3,+1	{ 3⁺₀₀₁ \| 2/3 1/3 1/3 }
51	-x+y+2/3,-x+1/3,z+1/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 1/3 }
52	y+2/3,x+1/3,-z+5/6,+1	{ 2₁₁₀ \| 2/3 1/3 5/6 }
53	-x+2/3,-x+y+1/3,-z+5/6,+1	{ 2₀₁₀ \| 2/3 1/3 5/6 }
54	x-y+2/3,-y+1/3,-z+5/6,+1	{ 2₁₀₀ \| 2/3 1/3 5/6 }
55	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
56	y+2/3,-x+y+1/3,-z+1/3,+1	{ -3⁺₀₀₁ \| 2/3 1/3 1/3 }
57	x-y+2/3,x+1/3,-z+1/3,+1	{ -3^-₀₀₁ \| 2/3 1/3 1/3 }
58	-y+2/3,-x+1/3,z+5/6,+1	{ m₁₁₀ \| 2/3 1/3 5/6 }
59	x+2/3,x-y+1/3,z+5/6,+1	{ m₀₁₀ \| 2/3 1/3 5/6 }
60	-x+y+2/3,y+1/3,z+5/6,+1	{ m₁₀₀ \| 2/3 1/3 5/6 }
(2/3,1/3,5/6)' + set click here to show and hide
61	x+2/3,y+1/3,z+5/6,-1	{ 1' \| 2/3 1/3 5/6 }
62	-y+2/3,x-y+1/3,z+5/6,-1	{ 3'⁺₀₀₁ \| 2/3 1/3 5/6 }
63	-x+y+2/3,-x+1/3,z+5/6,-1	{ 3'^-₀₀₁ \| 2/3 1/3 5/6 }
64	y+2/3,x+1/3,-z+1/3,-1	{ 2'₁₁₀ \| 2/3 1/3 1/3 }
65	-x+2/3,-x+y+1/3,-z+1/3,-1	{ 2'₀₁₀ \| 2/3 1/3 1/3 }
66	x-y+2/3,-y+1/3,-z+1/3,-1	{ 2'₁₀₀ \| 2/3 1/3 1/3 }
67	-x+2/3,-y+1/3,-z+5/6,-1	{ -1' \| 2/3 1/3 5/6 }
68	y+2/3,-x+y+1/3,-z+5/6,-1	{ -3'⁺₀₀₁ \| 2/3 1/3 5/6 }
69	x-y+2/3,x+1/3,-z+5/6,-1	{ -3'^-₀₀₁ \| 2/3 1/3 5/6 }
70	-y+2/3,-x+1/3,z+1/3,-1	{ m'₁₁₀ \| 2/3 1/3 1/3 }
71	x+2/3,x-y+1/3,z+1/3,-1	{ m'₀₁₀ \| 2/3 1/3 1/3 }
72	-x+y+2/3,y+1/3,z+1/3,-1	{ m'₁₀₀ \| 2/3 1/3 1/3 }

[Hide]

Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	y,x,-z,+1	2₁₁₀
5	-x,-x+y,-z,+1	2₀₁₀
6	x-y,-y,-z,+1	2₁₀₀
7	-x,-y,-z,+1	-1
8	y,-x+y,-z,+1	-3⁺₀₀₁
9	x-y,x,-z,+1	-3^-₀₀₁
10	-y,-x,z,+1	m₁₁₀
11	x,x-y,z,+1	m₀₁₀
12	-x+y,y,z,+1	m₁₀₀
1' + set click here to show and hide
13	x,y,z,-1	1'
14	-y,x-y,z,-1	3'⁺₀₀₁
15	-x+y,-x,z,-1	3'^-₀₀₁
16	y,x,-z,-1	2'₁₁₀
17	-x,-x+y,-z,-1	2'₀₁₀
18	x-y,-y,-z,-1	2'₁₀₀
19	-x,-y,-z,-1	-1'
20	y,-x+y,-z,-1	-3'⁺₀₀₁
21	x-y,x,-z,-1	-3'^-₀₀₁
22	-y,-x,z,-1	m'₁₁₀
23	x,x-y,z,-1	m'₀₁₀
24	-x+y,y,z,-1	m'₁₀₀

[Hide]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.50000	0.00000	0.00000	18	M_x,2M_x,M_z	-0.655(3)	-1.310(6)	1.619(7)	1.98
Ni1_2	Ni	0.00000	0.00000	0.00000	6	0,0,M_z	0.0	0.0	-1.977(8)	1.98

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.50000	0.00000	0.25000	18
O1_2	O	0.00000	0.00000	0.25000	6

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
2	0.00000	0.50000	0.00000	-m_x,0,m_z	1.31000	0.65500	1.61900
3	0.50000	0.50000	0.00000	0,-m_x,m_z	-0.65500	0.65500	1.61900
(0,0,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.50000	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
5	0.00000	0.50000	0.50000	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
6	0.50000	0.50000	0.50000	0,m_x,-m_z	0.65500	-0.65500	-1.61900
(1/3,2/3,2/3) + set click here to show and hide
7	0.83333	0.66667	0.66667	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
8	0.33333	0.16667	0.66667	-m_x,0,m_z	1.31000	0.65500	1.61900
9	0.83333	0.16667	0.66667	0,-m_x,m_z	-0.65500	0.65500	1.61900
(1/3,2/3,1/6)' + set click here to show and hide
10	0.83333	0.66667	0.16667	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
11	0.33333	0.16667	0.16667	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
12	0.83333	0.16667	0.16667	0,m_x,-m_z	0.65500	-0.65500	-1.61900
(2/3,1/3,1/3) + set click here to show and hide
13	0.16667	0.33333	0.33333	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
14	0.66667	0.83333	0.33333	-m_x,0,m_z	1.31000	0.65500	1.61900
15	0.16667	0.83333	0.33333	0,-m_x,m_z	-0.65500	0.65500	1.61900
(2/3,1/3,5/6)' + set click here to show and hide
16	0.16667	0.33333	0.83333	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
17	0.66667	0.83333	0.83333	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
18	0.16667	0.83333	0.83333	0,m_x,-m_z	0.65500	-0.65500	-1.61900

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-1.97700
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	1.97700
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	-1.97700
(1/3,2/3,1/6)' + set click here to show and hide
4	0.33333	0.66667	0.16667	0,0,-m_z	0.00000	0.00000	1.97700
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	-1.97700
(2/3,1/3,5/6)' + set click here to show and hide
6	0.66667	0.33333	0.83333	0,0,-m_z	0.00000	0.00000	1.97700

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.50000	0.00000	0.25000
2	0.00000	0.50000	0.25000
3	0.50000	0.50000	0.25000
(0,0,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.75000
5	0.00000	0.50000	0.75000
6	0.50000	0.50000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
7	0.83333	0.66667	0.91667
8	0.33333	0.16667	0.91667
9	0.83333	0.16667	0.91667
(1/3,2/3,1/6)' + set click here to show and hide
10	0.83333	0.66667	0.41667
11	0.33333	0.16667	0.41667
12	0.83333	0.16667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
13	0.16667	0.33333	0.58333
14	0.66667	0.83333	0.58333
15	0.16667	0.83333	0.58333
(2/3,1/3,5/6)' + set click here to show and hide
16	0.16667	0.33333	0.08333
17	0.66667	0.83333	0.08333
18	0.16667	0.83333	0.08333

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.00000	0.00000	0.25000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.91667
(1/3,2/3,1/6)' + set click here to show and hide
4	0.33333	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.58333
(2/3,1/3,5/6)' + set click here to show and hide
6	0.66667	0.33333	0.08333

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.50000	0.00000	0.00000	18	M_x,2M_x,M_z	-0.655(3)	-1.310(6)	1.619(7)	1.98
Ni1_2	Ni	0.00000	0.00000	0.00000	6	0,0,M_z	0.0	0.0	-1.977(8)	1.98

[Show all magnetic atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
2	0.00000	0.50000	0.00000	-m_x,0,m_z	1.31000	0.65500	1.61900
3	0.50000	0.50000	0.00000	0,-m_x,m_z	-0.65500	0.65500	1.61900
(0,0,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.50000	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
5	0.00000	0.50000	0.50000	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
6	0.50000	0.50000	0.50000	0,m_x,-m_z	0.65500	-0.65500	-1.61900
(1/3,2/3,2/3) + set click here to show and hide
7	0.83333	0.66667	0.66667	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
8	0.33333	0.16667	0.66667	-m_x,0,m_z	1.31000	0.65500	1.61900
9	0.83333	0.16667	0.66667	0,-m_x,m_z	-0.65500	0.65500	1.61900
(1/3,2/3,1/6)' + set click here to show and hide
10	0.83333	0.66667	0.16667	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
11	0.33333	0.16667	0.16667	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
12	0.83333	0.16667	0.16667	0,m_x,-m_z	0.65500	-0.65500	-1.61900
(2/3,1/3,1/3) + set click here to show and hide
13	0.16667	0.33333	0.33333	m_x,m_x,m_z	-0.65500	-1.31000	1.61900
14	0.66667	0.83333	0.33333	-m_x,0,m_z	1.31000	0.65500	1.61900
15	0.16667	0.83333	0.33333	0,-m_x,m_z	-0.65500	0.65500	1.61900
(2/3,1/3,5/6)' + set click here to show and hide
16	0.16667	0.33333	0.83333	-m_x,-m_x,-m_z	0.65500	1.31000	-1.61900
17	0.66667	0.83333	0.83333	m_x,0,-m_z	-1.31000	-0.65500	-1.61900
18	0.16667	0.83333	0.83333	0,m_x,-m_z	0.65500	-0.65500	-1.61900

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-1.97700
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	1.97700
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	-1.97700
(1/3,2/3,1/6)' + set click here to show and hide
4	0.33333	0.66667	0.16667	0,0,-m_z	0.00000	0.00000	1.97700
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	-1.97700
(2/3,1/3,5/6)' + set click here to show and hide
6	0.66667	0.33333	0.83333	0,0,-m_z	0.00000	0.00000	1.97700

[Hide]

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mL3+	6	2	special	primary	1
mL2+	4	1		secondary	2	yes

MAGNDATA: A Collection of magnetic structures with portable cif-type files

NiO (#3.28)