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 }

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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	-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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.00000	0.25000	18	m_x,2m_x,m_z	2.02	4.04	0.0	3.50

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1	S	0.00000	0.00000	0.15627	12
O1	O	0.55645	0.44355	0.30806	36
O2	O	0.20783	0.79217	0.26693	36
O3	O	0.00000	0.00000	0.20039	12
Na1	Na	0.00000	0.00000	0.00000	6
H1	H	0.14520	0.29000	0.27650	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	0.50000	0.00000	0.25000	m_x,2m_x,m_z	2.02000	4.04000	0.00000
2	0.00000	0.50000	0.25000	-2m_x,-m_x,m_z	-4.04000	-2.02000	0.00000
3	0.50000	0.50000	0.25000	m_x,-m_x,m_z	2.02000	-2.02000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
4	0.83333	0.66667	0.58333	m_x,2m_x,m_z	2.02000	4.04000	0.00000
5	0.33333	0.16667	0.58333	-2m_x,-m_x,m_z	-4.04000	-2.02000	0.00000
6	0.83333	0.16667	0.58333	m_x,-m_x,m_z	2.02000	-2.02000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
7	0.16667	0.33333	0.91667	m_x,2m_x,m_z	2.02000	4.04000	0.00000
8	0.66667	0.83333	0.91667	-2m_x,-m_x,m_z	-4.04000	-2.02000	0.00000
9	0.16667	0.83333	0.91667	m_x,-m_x,m_z	2.02000	-2.02000	0.00000
(0,0,1/2)' + set click here to show and hide
10	0.50000	0.00000	0.75000	-m_x,-2m_x,-m_z	-2.02000	-4.04000	0.00000
11	0.00000	0.50000	0.75000	2m_x,m_x,-m_z	4.04000	2.02000	0.00000
12	0.50000	0.50000	0.75000	-m_x,m_x,-m_z	-2.02000	2.02000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.83333	0.66667	0.08333	-m_x,-2m_x,-m_z	-2.02000	-4.04000	0.00000
14	0.33333	0.16667	0.08333	2m_x,m_x,-m_z	4.04000	2.02000	0.00000
15	0.83333	0.16667	0.08333	-m_x,m_x,-m_z	-2.02000	2.02000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
16	0.16667	0.33333	0.41667	-m_x,-2m_x,-m_z	-2.02000	-4.04000	0.00000
17	0.66667	0.83333	0.41667	2m_x,m_x,-m_z	4.04000	2.02000	0.00000
18	0.16667	0.83333	0.41667	-m_x,m_x,-m_z	-2.02000	2.02000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.15627
2	0.00000	0.00000	0.84373
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.48960
4	0.33333	0.66667	0.17706
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.82294
6	0.66667	0.33333	0.51040
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.65627
8	0.00000	0.00000	0.34373
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.98960
10	0.33333	0.66667	0.67706
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.32294
12	0.66667	0.33333	0.01040

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

Atom	x	y	z
1	0.55645	0.44355	0.30806
2	0.55645	0.11290	0.30806
3	0.88710	0.44355	0.30806
4	0.11290	0.55645	0.69194
5	0.44355	0.55645	0.69194
6	0.44355	0.88710	0.69194
(1/3,2/3,1/3) + set click here to show and hide
7	0.88978	0.11022	0.64139
8	0.88978	0.77957	0.64139
9	0.22043	0.11022	0.64139
10	0.44623	0.22312	0.02527
11	0.77688	0.22312	0.02527
12	0.77688	0.55377	0.02527
(2/3,1/3,2/3) + set click here to show and hide
13	0.22312	0.77688	0.97473
14	0.22312	0.44623	0.97473
15	0.55377	0.77688	0.97473
16	0.77957	0.88978	0.35861
17	0.11022	0.88978	0.35861
18	0.11022	0.22043	0.35861
(0,0,1/2)' + set click here to show and hide
19	0.55645	0.44355	0.80806
20	0.55645	0.11290	0.80806
21	0.88710	0.44355	0.80806
22	0.11290	0.55645	0.19194
23	0.44355	0.55645	0.19194
24	0.44355	0.88710	0.19194
(1/3,2/3,5/6)' + set click here to show and hide
25	0.88978	0.11022	0.14139
26	0.88978	0.77957	0.14139
27	0.22043	0.11022	0.14139
28	0.44623	0.22312	0.52527
29	0.77688	0.22312	0.52527
30	0.77688	0.55377	0.52527
(2/3,1/3,1/6)' + set click here to show and hide
31	0.22312	0.77688	0.47473
32	0.22312	0.44623	0.47473
33	0.55377	0.77688	0.47473
34	0.77957	0.88978	0.85861
35	0.11022	0.88978	0.85861
36	0.11022	0.22043	0.85861

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

Atom	x	y	z
1	0.20783	0.79217	0.26693
2	0.20783	0.41566	0.26693
3	0.58434	0.79217	0.26693
4	0.41566	0.20783	0.73307
5	0.79217	0.20783	0.73307
6	0.79217	0.58434	0.73307
(1/3,2/3,1/3) + set click here to show and hide
7	0.54116	0.45884	0.60026
8	0.54116	0.08233	0.60026
9	0.91767	0.45884	0.60026
10	0.74899	0.87450	0.06640
11	0.12550	0.87450	0.06640
12	0.12550	0.25101	0.06640
(2/3,1/3,2/3) + set click here to show and hide
13	0.87450	0.12550	0.93360
14	0.87450	0.74899	0.93360
15	0.25101	0.12550	0.93360
16	0.08233	0.54116	0.39974
17	0.45884	0.54116	0.39974
18	0.45884	0.91767	0.39974
(0,0,1/2)' + set click here to show and hide
19	0.20783	0.79217	0.76693
20	0.20783	0.41566	0.76693
21	0.58434	0.79217	0.76693
22	0.41566	0.20783	0.23307
23	0.79217	0.20783	0.23307
24	0.79217	0.58434	0.23307
(1/3,2/3,5/6)' + set click here to show and hide
25	0.54116	0.45884	0.10026
26	0.54116	0.08233	0.10026
27	0.91767	0.45884	0.10026
28	0.74899	0.87450	0.56640
29	0.12550	0.87450	0.56640
30	0.12550	0.25101	0.56640
(2/3,1/3,1/6)' + set click here to show and hide
31	0.87450	0.12550	0.43360
32	0.87450	0.74899	0.43360
33	0.25101	0.12550	0.43360
34	0.08233	0.54116	0.89974
35	0.45884	0.54116	0.89974
36	0.45884	0.91767	0.89974

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

Atom	x	y	z
1	0.00000	0.00000	0.20039
2	0.00000	0.00000	0.79961
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.53372
4	0.33333	0.66667	0.13294
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.86706
6	0.66667	0.33333	0.46628
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.70039
8	0.00000	0.00000	0.29961
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.03372
10	0.33333	0.66667	0.63294
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.36706
12	0.66667	0.33333	0.96628

Set of atoms in the unit cell related by symmetry with the atom Na1:

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 H1:

Atom	x	y	z
1	0.14520	0.29000	0.27650
2	0.71000	0.85520	0.27650
3	0.14480	0.85480	0.27650
4	0.85520	0.71000	0.72350
5	0.29000	0.14520	0.72350
6	0.85480	0.14480	0.72350
(1/3,2/3,1/3) + set click here to show and hide
7	0.47853	0.95667	0.60983
8	0.04333	0.52187	0.60983
9	0.47813	0.52147	0.60983
10	0.18853	0.37667	0.05683
11	0.62333	0.81187	0.05683
12	0.18813	0.81147	0.05683
(2/3,1/3,2/3) + set click here to show and hide
13	0.81187	0.62333	0.94317
14	0.37667	0.18853	0.94317
15	0.81147	0.18813	0.94317
16	0.52187	0.04333	0.39017
17	0.95667	0.47853	0.39017
18	0.52147	0.47813	0.39017
(0,0,1/2)' + set click here to show and hide
19	0.14520	0.29000	0.77650
20	0.71000	0.85520	0.77650
21	0.14480	0.85480	0.77650
22	0.85520	0.71000	0.22350
23	0.29000	0.14520	0.22350
24	0.85480	0.14480	0.22350
(1/3,2/3,5/6)' + set click here to show and hide
25	0.47853	0.95667	0.10983
26	0.04333	0.52187	0.10983
27	0.47813	0.52147	0.10983
28	0.18853	0.37667	0.55683
29	0.62333	0.81187	0.55683
30	0.18813	0.81147	0.55683
(2/3,1/3,1/6)' + set click here to show and hide
31	0.81187	0.62333	0.44317
32	0.37667	0.18853	0.44317
33	0.81147	0.18813	0.44317
34	0.52187	0.04333	0.89017
35	0.95667	0.47853	0.89017
36	0.52147	0.47813	0.89017

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.00000	0.25000	18	m_x,2m_x,m_z	2.02	4.04	0.0	3.50

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

label	dim. small irrep	dim. full irrep	action	number of modes
mT1-	1	1	primary	2

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

NaFe₃(SO₄)₂(OH)₆ (#1.441)

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

NaFe3(SO4)2(OH)6 (#1.441)

NaFe₃(SO₄)₂(OH)₆ (#1.441)