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	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
3	y,x,-z,+1	{ 2₁₁₀ \| 0 }
4	-y,-x,-z,+1	{ 2_1-10 \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z,+1	{ m₀₀₁ \| 0 }
7	-y,-x,z,+1	{ m₁₁₀ \| 0 }
8	y,x,z,+1	{ m_1-10 \| 0 }
(1/4,1/4,1/2) + set click here to show and hide
9	x+1/4,y+1/4,z+1/2,+1	{ 1 \| 1/4 1/4 1/2 }
10	-x+1/4,-y+1/4,z+1/2,+1	{ 2₀₀₁ \| 1/4 1/4 1/2 }
11	y+1/4,x+1/4,-z+1/2,+1	{ 2₁₁₀ \| 1/4 1/4 1/2 }
12	-y+1/4,-x+1/4,-z+1/2,+1	{ 2_1-10 \| 1/4 1/4 1/2 }
13	-x+1/4,-y+1/4,-z+1/2,+1	{ -1 \| 1/4 1/4 1/2 }
14	x+1/4,y+1/4,-z+1/2,+1	{ m₀₀₁ \| 1/4 1/4 1/2 }
15	-y+1/4,-x+1/4,z+1/2,+1	{ m₁₁₀ \| 1/4 1/4 1/2 }
16	y+1/4,x+1/4,z+1/2,+1	{ m_1-10 \| 1/4 1/4 1/2 }
(1/2,1/2,0) + set click here to show and hide
17	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
18	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
19	y+1/2,x+1/2,-z,+1	{ 2₁₁₀ \| 1/2 1/2 0 }
20	-y+1/2,-x+1/2,-z,+1	{ 2_1-10 \| 1/2 1/2 0 }
21	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
22	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
23	-y+1/2,-x+1/2,z,+1	{ m₁₁₀ \| 1/2 1/2 0 }
24	y+1/2,x+1/2,z,+1	{ m_1-10 \| 1/2 1/2 0 }
(3/4,3/4,1/2) + set click here to show and hide
25	x+3/4,y+3/4,z+1/2,+1	{ 1 \| 3/4 3/4 1/2 }
26	-x+3/4,-y+3/4,z+1/2,+1	{ 2₀₀₁ \| 3/4 3/4 1/2 }
27	y+3/4,x+3/4,-z+1/2,+1	{ 2₁₁₀ \| 3/4 3/4 1/2 }
28	-y+3/4,-x+3/4,-z+1/2,+1	{ 2_1-10 \| 3/4 3/4 1/2 }
29	-x+3/4,-y+3/4,-z+1/2,+1	{ -1 \| 3/4 3/4 1/2 }
30	x+3/4,y+3/4,-z+1/2,+1	{ m₀₀₁ \| 3/4 3/4 1/2 }
31	-y+3/4,-x+3/4,z+1/2,+1	{ m₁₁₀ \| 3/4 3/4 1/2 }
32	y+3/4,x+3/4,z+1/2,+1	{ m_1-10 \| 3/4 3/4 1/2 }
(0,1/2,0)' + set click here to show and hide
33	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
34	-x,-y+1/2,z,-1	{ 2'₀₀₁ \| 0 1/2 0 }
35	y,x+1/2,-z,-1	{ 2'₁₁₀ \| 0 1/2 0 }
36	-y,-x+1/2,-z,-1	{ 2'_1-10 \| 0 1/2 0 }
37	-x,-y+1/2,-z,-1	{ -1' \| 0 1/2 0 }
38	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }
39	-y,-x+1/2,z,-1	{ m'₁₁₀ \| 0 1/2 0 }
40	y,x+1/2,z,-1	{ m'_1-10 \| 0 1/2 0 }
(1/4,3/4,1/2)' + set click here to show and hide
41	x+1/4,y+3/4,z+1/2,-1	{ 1' \| 1/4 3/4 1/2 }
42	-x+1/4,-y+3/4,z+1/2,-1	{ 2'₀₀₁ \| 1/4 3/4 1/2 }
43	y+1/4,x+3/4,-z+1/2,-1	{ 2'₁₁₀ \| 1/4 3/4 1/2 }
44	-y+1/4,-x+3/4,-z+1/2,-1	{ 2'_1-10 \| 1/4 3/4 1/2 }
45	-x+1/4,-y+3/4,-z+1/2,-1	{ -1' \| 1/4 3/4 1/2 }
46	x+1/4,y+3/4,-z+1/2,-1	{ m'₀₀₁ \| 1/4 3/4 1/2 }
47	-y+1/4,-x+3/4,z+1/2,-1	{ m'₁₁₀ \| 1/4 3/4 1/2 }
48	y+1/4,x+3/4,z+1/2,-1	{ m'_1-10 \| 1/4 3/4 1/2 }
(1/2,0,0)' + set click here to show and hide
49	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
50	-x+1/2,-y,z,-1	{ 2'₀₀₁ \| 1/2 0 0 }
51	y+1/2,x,-z,-1	{ 2'₁₁₀ \| 1/2 0 0 }
52	-y+1/2,-x,-z,-1	{ 2'_1-10 \| 1/2 0 0 }
53	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
54	x+1/2,y,-z,-1	{ m'₀₀₁ \| 1/2 0 0 }
55	-y+1/2,-x,z,-1	{ m'₁₁₀ \| 1/2 0 0 }
56	y+1/2,x,z,-1	{ m'_1-10 \| 1/2 0 0 }
(3/4,1/4,1/2)' + set click here to show and hide
57	x+3/4,y+1/4,z+1/2,-1	{ 1' \| 3/4 1/4 1/2 }
58	-x+3/4,-y+1/4,z+1/2,-1	{ 2'₀₀₁ \| 3/4 1/4 1/2 }
59	y+3/4,x+1/4,-z+1/2,-1	{ 2'₁₁₀ \| 3/4 1/4 1/2 }
60	-y+3/4,-x+1/4,-z+1/2,-1	{ 2'_1-10 \| 3/4 1/4 1/2 }
61	-x+3/4,-y+1/4,-z+1/2,-1	{ -1' \| 3/4 1/4 1/2 }
62	x+3/4,y+1/4,-z+1/2,-1	{ m'₀₀₁ \| 3/4 1/4 1/2 }
63	-y+3/4,-x+1/4,z+1/2,-1	{ m'₁₁₀ \| 3/4 1/4 1/2 }
64	y+3/4,x+1/4,z+1/2,-1	{ m'_1-10 \| 3/4 1/4 1/2 }

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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	y,x,-z,+1	2₁₁₀
4	-y,-x,-z,+1	2_1-10
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	-y,-x,z,+1	m₁₁₀
8	y,x,z,+1	m_1-10
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	y,x,-z,-1	2'₁₁₀
12	-y,-x,-z,-1	2'_1-10
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.25000	0.25000	0.5	16	m_x,-m_x,0	0.327	-0.327	0.0	0.46

Non-magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity
Cu1	Cu	0.25000	0.25000	0.5	16
K1	K	0.00000	0.50000	1.	8
S1	S	0.00000	0.85607	1.	16

[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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.25000	m_x,-m_x,0	0.32700	-0.32700	0.00000
2	0.00000	0.75000	0.75000	m_x,-m_x,0	0.32700	-0.32700	0.00000
(1/4,1/4,1/2) + set click here to show and hide
3	0.25000	0.50000	0.75000	m_x,-m_x,0	0.32700	-0.32700	0.00000
4	0.25000	0.00000	0.25000	m_x,-m_x,0	0.32700	-0.32700	0.00000
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.75000	0.25000	m_x,-m_x,0	0.32700	-0.32700	0.00000
6	0.50000	0.25000	0.75000	m_x,-m_x,0	0.32700	-0.32700	0.00000
(3/4,3/4,1/2) + set click here to show and hide
7	0.75000	0.00000	0.75000	m_x,-m_x,0	0.32700	-0.32700	0.00000
8	0.75000	0.50000	0.25000	m_x,-m_x,0	0.32700	-0.32700	0.00000
(0,1/2,0)' + set click here to show and hide
9	0.00000	0.75000	0.25000	-m_x,m_x,0	-0.32700	0.32700	0.00000
10	0.00000	0.25000	0.75000	-m_x,m_x,0	-0.32700	0.32700	0.00000
(1/4,3/4,1/2)' + set click here to show and hide
11	0.25000	0.00000	0.75000	-m_x,m_x,0	-0.32700	0.32700	0.00000
12	0.25000	0.50000	0.25000	-m_x,m_x,0	-0.32700	0.32700	0.00000
(1/2,0,0)' + set click here to show and hide
13	0.50000	0.25000	0.25000	-m_x,m_x,0	-0.32700	0.32700	0.00000
14	0.50000	0.75000	0.75000	-m_x,m_x,0	-0.32700	0.32700	0.00000
(3/4,1/4,1/2)' + set click here to show and hide
15	0.75000	0.50000	0.75000	-m_x,m_x,0	-0.32700	0.32700	0.00000
16	0.75000	0.00000	0.25000	-m_x,m_x,0	-0.32700	0.32700	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cu1:

Atom	x	y	z
1	0.00000	0.25000	0.25000
2	0.00000	0.75000	0.75000
(1/4,1/4,1/2) + set click here to show and hide
3	0.25000	0.50000	0.75000
4	0.25000	0.00000	0.25000
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.75000	0.25000
6	0.50000	0.25000	0.75000
(3/4,3/4,1/2) + set click here to show and hide
7	0.75000	0.00000	0.75000
8	0.75000	0.50000	0.25000
(0,1/2,0)' + set click here to show and hide
9	0.00000	0.75000	0.25000
10	0.00000	0.25000	0.75000
(1/4,3/4,1/2)' + set click here to show and hide
11	0.25000	0.00000	0.75000
12	0.25000	0.50000	0.25000
(1/2,0,0)' + set click here to show and hide
13	0.50000	0.25000	0.25000
14	0.50000	0.75000	0.75000
(3/4,1/4,1/2)' + set click here to show and hide
15	0.75000	0.50000	0.75000
16	0.75000	0.00000	0.25000

Set of atoms in the unit cell related by symmetry with the atom K1:

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/4,1/4,1/2) + set click here to show and hide
2	0.25000	0.25000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.50000
(3/4,3/4,1/2) + set click here to show and hide
4	0.75000	0.75000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.50000
(1/4,3/4,1/2)' + set click here to show and hide
6	0.25000	0.75000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.50000
(3/4,1/4,1/2)' + set click here to show and hide
8	0.75000	0.25000	0.00000

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.00000	0.00000	0.85607
2	0.00000	0.00000	0.14393
(1/4,1/4,1/2) + set click here to show and hide
3	0.25000	0.25000	0.35607
4	0.25000	0.25000	0.64393
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.50000	0.85607
6	0.50000	0.50000	0.14393
(3/4,3/4,1/2) + set click here to show and hide
7	0.75000	0.75000	0.35607
8	0.75000	0.75000	0.64393
(0,1/2,0)' + set click here to show and hide
9	0.00000	0.50000	0.85607
10	0.00000	0.50000	0.14393
(1/4,3/4,1/2)' + set click here to show and hide
11	0.25000	0.75000	0.35607
12	0.25000	0.75000	0.64393
(1/2,0,0)' + set click here to show and hide
13	0.50000	0.00000	0.85607
14	0.50000	0.00000	0.14393
(3/4,1/4,1/2)' + set click here to show and hide
15	0.75000	0.25000	0.35607
16	0.75000	0.25000	0.64393

[Hide]

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.25000	0.25000	0.5	16	m_x,-m_x,0	0.327	-0.327	0.0	0.46

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

label	dim. small irrep	dim. full irrep	action	number of modes
mX1+	1	2	primary	1

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

KCuMnS₂ (#1.392)

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

KCuMnS2 (#1.392)

KCuMnS₂ (#1.392)