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

[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	x-y,-y,-z,+1	2₁₀₀
5	y,x,-z,+1	2₁₁₀
6	-x,-x+y,-z,+1	2₀₁₀
7	-x,-y,-z,+1	-1
8	y,-x+y,-z,+1	-3⁺₀₀₁
9	x-y,x,-z,+1	-3^-₀₀₁
10	-x+y,y,z,+1	m₁₀₀
11	-y,-x,z,+1	m₁₁₀
12	x,x-y,z,+1	m₀₁₀
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	x-y,-y,-z,-1	2'₁₀₀
17	y,x,-z,-1	2'₁₁₀
18	-x,-x+y,-z,-1	2'₀₁₀
19	-x,-y,-z,-1	-1'
20	y,-x+y,-z,-1	-3'⁺₀₀₁
21	x-y,x,-z,-1	-3'^-₀₀₁
22	-x+y,y,z,-1	m'₁₀₀
23	-y,-x,z,-1	m'₁₁₀
24	x,x-y,z,-1	m'₀₁₀

[Hide]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.16667	-0.16667	-0.08334	18	m_x,-m_x,m_z	2.2	-2.2	0.0	3.81

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.00000	0.00000	6
S1	S	0.00000	0.00000	0.15420	12
O1	O	0.00000	0.00000	0.19670	12
O2	O	0.21800	-0.21800	-0.02715	36
O3	O	0.12470	-0.12470	0.06755	36

[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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.83333	0.91666	m_x,-m_x,m_z	2.20000	-2.20000	0.00000
2	0.16667	0.33334	0.91666	m_x,2m_x,m_z	2.20000	4.40000	0.00000
3	0.66666	0.83333	0.91666	-2m_x,-m_x,m_z	-4.40000	-2.20000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
4	0.50000	0.50000	0.24999	m_x,-m_x,m_z	2.20000	-2.20000	0.00000
5	0.50000	0.00000	0.24999	m_x,2m_x,m_z	2.20000	4.40000	0.00000
6	0.00000	0.50000	0.24999	-2m_x,-m_x,m_z	-4.40000	-2.20000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
7	0.83334	0.16666	0.58333	m_x,-m_x,m_z	2.20000	-2.20000	0.00000
8	0.83334	0.66667	0.58333	m_x,2m_x,m_z	2.20000	4.40000	0.00000
9	0.33333	0.16666	0.58333	-2m_x,-m_x,m_z	-4.40000	-2.20000	0.00000
(0,0,1/2)' + set click here to show and hide
10	0.16667	0.83333	0.41666	-m_x,m_x,-m_z	-2.20000	2.20000	0.00000
11	0.16667	0.33334	0.41666	-m_x,-2m_x,-m_z	-2.20000	-4.40000	0.00000
12	0.66666	0.83333	0.41666	2m_x,m_x,-m_z	4.40000	2.20000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.50000	0.50000	0.74999	-m_x,m_x,-m_z	-2.20000	2.20000	0.00000
14	0.50000	0.00000	0.74999	-m_x,-2m_x,-m_z	-2.20000	-4.40000	0.00000
15	0.00000	0.50000	0.74999	2m_x,m_x,-m_z	4.40000	2.20000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
16	0.83334	0.16666	0.08333	-m_x,m_x,-m_z	-2.20000	2.20000	0.00000
17	0.83334	0.66667	0.08333	-m_x,-2m_x,-m_z	-2.20000	-4.40000	0.00000
18	0.33333	0.16666	0.08333	2m_x,m_x,-m_z	4.40000	2.20000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.33333
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.66667
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.83333
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.16667

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

Atom	x	y	z
1	0.00000	0.00000	0.15420
2	0.00000	0.00000	0.84580
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.48753
4	0.33333	0.66667	0.17913
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.82087
6	0.66667	0.33333	0.51247
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.65420
8	0.00000	0.00000	0.34580
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.98753
10	0.33333	0.66667	0.67913
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.32087
12	0.66667	0.33333	0.01247

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00000	0.00000	0.19670
2	0.00000	0.00000	0.80330
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.53003
4	0.33333	0.66667	0.13663
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.86337
6	0.66667	0.33333	0.46997
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.69670
8	0.00000	0.00000	0.30330
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.03003
10	0.33333	0.66667	0.63663
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.36337
12	0.66667	0.33333	0.96997

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.21800	0.78200	0.97285
2	0.21800	0.43600	0.97285
3	0.56400	0.78200	0.97285
4	0.43600	0.21800	0.02715
5	0.78200	0.21800	0.02715
6	0.78200	0.56400	0.02715
(1/3,2/3,1/3) + set click here to show and hide
7	0.55133	0.44867	0.30618
8	0.55133	0.10267	0.30618
9	0.89733	0.44867	0.30618
10	0.76933	0.88467	0.36048
11	0.11533	0.88467	0.36048
12	0.11533	0.23067	0.36048
(2/3,1/3,2/3) + set click here to show and hide
13	0.88467	0.11533	0.63952
14	0.88467	0.76933	0.63952
15	0.23067	0.11533	0.63952
16	0.10267	0.55133	0.69382
17	0.44867	0.55133	0.69382
18	0.44867	0.89733	0.69382
(0,0,1/2)' + set click here to show and hide
19	0.21800	0.78200	0.47285
20	0.21800	0.43600	0.47285
21	0.56400	0.78200	0.47285
22	0.43600	0.21800	0.52715
23	0.78200	0.21800	0.52715
24	0.78200	0.56400	0.52715
(1/3,2/3,5/6)' + set click here to show and hide
25	0.55133	0.44867	0.80618
26	0.55133	0.10267	0.80618
27	0.89733	0.44867	0.80618
28	0.76933	0.88467	0.86048
29	0.11533	0.88467	0.86048
30	0.11533	0.23067	0.86048
(2/3,1/3,1/6)' + set click here to show and hide
31	0.88467	0.11533	0.13952
32	0.88467	0.76933	0.13952
33	0.23067	0.11533	0.13952
34	0.10267	0.55133	0.19382
35	0.44867	0.55133	0.19382
36	0.44867	0.89733	0.19382

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.12470	0.87530	0.06755
2	0.12470	0.24940	0.06755
3	0.75060	0.87530	0.06755
4	0.24940	0.12470	0.93245
5	0.87530	0.12470	0.93245
6	0.87530	0.75060	0.93245
(1/3,2/3,1/3) + set click here to show and hide
7	0.45803	0.54197	0.40088
8	0.45803	0.91607	0.40088
9	0.08393	0.54197	0.40088
10	0.58273	0.79137	0.26578
11	0.20863	0.79137	0.26578
12	0.20863	0.41727	0.26578
(2/3,1/3,2/3) + set click here to show and hide
13	0.79137	0.20863	0.73422
14	0.79137	0.58273	0.73422
15	0.41727	0.20863	0.73422
16	0.91607	0.45803	0.59912
17	0.54197	0.45803	0.59912
18	0.54197	0.08393	0.59912
(0,0,1/2)' + set click here to show and hide
19	0.12470	0.87530	0.56755
20	0.12470	0.24940	0.56755
21	0.75060	0.87530	0.56755
22	0.24940	0.12470	0.43245
23	0.87530	0.12470	0.43245
24	0.87530	0.75060	0.43245
(1/3,2/3,5/6)' + set click here to show and hide
25	0.45803	0.54197	0.90088
26	0.45803	0.91607	0.90088
27	0.08393	0.54197	0.90088
28	0.58273	0.79137	0.76578
29	0.20863	0.79137	0.76578
30	0.20863	0.41727	0.76578
(2/3,1/3,1/6)' + set click here to show and hide
31	0.79137	0.20863	0.23422
32	0.79137	0.58273	0.23422
33	0.41727	0.20863	0.23422
34	0.91607	0.45803	0.09912
35	0.54197	0.45803	0.09912
36	0.54197	0.08393	0.09912

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.16667	-0.16667	-0.08334	18	m_x,-m_x,m_z	2.2	-2.2	0.0	3.81

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

label	dim. small irrep	dim. full irrep	action
mT1-	1	1	primary

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

KFe₃(OH)₆(SO₄)₂ (#1.25)

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

KFe3(OH)6(SO4)2 (#1.25)

KFe₃(OH)₆(SO₄)₂ (#1.25)