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	{ -1 \| 0 }
(1/6,2/3,5/6) + set click here to show and hide
3	x+1/6,y+2/3,z+5/6,+1	{ 1 \| 1/6 2/3 5/6 }
4	-x+1/6,-y+2/3,-z+5/6,+1	{ -1 \| 1/6 2/3 5/6 }
(1/3,1/3,2/3) + set click here to show and hide
5	x+1/3,y+1/3,z+2/3,+1	{ 1 \| 1/3 1/3 2/3 }
6	-x+1/3,-y+1/3,-z+2/3,+1	{ -1 \| 1/3 1/3 2/3 }
(1/2,0,1/2) + set click here to show and hide
7	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
8	-x+1/2,-y,-z+1/2,+1	{ -1 \| 1/2 0 1/2 }
(2/3,2/3,1/3) + set click here to show and hide
9	x+2/3,y+2/3,z+1/3,+1	{ 1 \| 2/3 2/3 1/3 }
10	-x+2/3,-y+2/3,-z+1/3,+1	{ -1 \| 2/3 2/3 1/3 }
(5/6,1/3,1/6) + set click here to show and hide
11	x+5/6,y+1/3,z+1/6,+1	{ 1 \| 5/6 1/3 1/6 }
12	-x+5/6,-y+1/3,-z+1/6,+1	{ -1 \| 5/6 1/3 1/6 }
(1/3,1/3,1/6)' + set click here to show and hide
13	x+1/3,y+1/3,z+1/6,-1	{ 1' \| 1/3 1/3 1/6 }
14	-x+1/3,-y+1/3,-z+1/6,-1	{ -1' \| 1/3 1/3 1/6 }
(1/2,0,0)' + set click here to show and hide
15	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
16	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
(2/3,2/3,5/6)' + set click here to show and hide
17	x+2/3,y+2/3,z+5/6,-1	{ 1' \| 2/3 2/3 5/6 }
18	-x+2/3,-y+2/3,-z+5/6,-1	{ -1' \| 2/3 2/3 5/6 }
(5/6,1/3,2/3)' + set click here to show and hide
19	x+5/6,y+1/3,z+2/3,-1	{ 1' \| 5/6 1/3 2/3 }
20	-x+5/6,-y+1/3,-z+2/3,-1	{ -1' \| 5/6 1/3 2/3 }
(0,0,1/2)' + set click here to show and hide
21	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
22	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
(1/6,2/3,1/3)' + set click here to show and hide
23	x+1/6,y+2/3,z+1/3,-1	{ 1' \| 1/6 2/3 1/3 }
24	-x+1/6,-y+2/3,-z+1/3,-1	{ -1' \| 1/6 2/3 1/3 }

[Hide]

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.08350	24	m_x,m_y,m_z	0.0	2.0(2)	0.0	2.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.00000	0.00000	0.00000	12
As1	As	0.00000	0.00000	0.21350	24
O1	O	0.00000	0.00000	0.17750	24
O2_1	O	0.16400	0.32800	0.05650	24
O2_2	O	0.83600	0.00000	0.05650	24
O2_3	O	0.00000	0.67200	0.05650	24

[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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.08350	m_x,m_y,m_z	0.00000	2.00000	0.00000
2	0.00000	0.00000	0.91650	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/6,2/3,5/6) + set click here to show and hide
3	0.16667	0.66667	0.91683	m_x,m_y,m_z	0.00000	2.00000	0.00000
4	0.16667	0.66667	0.74983	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/3,1/3,2/3) + set click here to show and hide
5	0.33333	0.33333	0.75017	m_x,m_y,m_z	0.00000	2.00000	0.00000
6	0.33333	0.33333	0.58317	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/2,0,1/2) + set click here to show and hide
7	0.50000	0.00000	0.58350	m_x,m_y,m_z	0.00000	2.00000	0.00000
8	0.50000	0.00000	0.41650	m_x,m_y,m_z	0.00000	2.00000	0.00000
(2/3,2/3,1/3) + set click here to show and hide
9	0.66667	0.66667	0.41683	m_x,m_y,m_z	0.00000	2.00000	0.00000
10	0.66667	0.66667	0.24983	m_x,m_y,m_z	0.00000	2.00000	0.00000
(5/6,1/3,1/6) + set click here to show and hide
11	0.83333	0.33333	0.25017	m_x,m_y,m_z	0.00000	2.00000	0.00000
12	0.83333	0.33333	0.08317	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/3,1/3,1/6)' + set click here to show and hide
13	0.33333	0.33333	0.25017	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
14	0.33333	0.33333	0.08317	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.00000	0.08350	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
16	0.50000	0.00000	0.91650	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(2/3,2/3,5/6)' + set click here to show and hide
17	0.66667	0.66667	0.91683	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
18	0.66667	0.66667	0.74983	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(5/6,1/3,2/3)' + set click here to show and hide
19	0.83333	0.33333	0.75017	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
20	0.83333	0.33333	0.58317	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(0,0,1/2)' + set click here to show and hide
21	0.00000	0.00000	0.58350	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
22	0.00000	0.00000	0.41650	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(1/6,2/3,1/3)' + set click here to show and hide
23	0.16667	0.66667	0.41683	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
24	0.16667	0.66667	0.24983	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/6,2/3,5/6) + set click here to show and hide
2	0.16667	0.66667	0.83333
(1/3,1/3,2/3) + set click here to show and hide
3	0.33333	0.33333	0.66667
(1/2,0,1/2) + set click here to show and hide
4	0.50000	0.00000	0.50000
(2/3,2/3,1/3) + set click here to show and hide
5	0.66667	0.66667	0.33333
(5/6,1/3,1/6) + set click here to show and hide
6	0.83333	0.33333	0.16667
(1/3,1/3,1/6)' + set click here to show and hide
7	0.33333	0.33333	0.16667
(1/2,0,0)' + set click here to show and hide
8	0.50000	0.00000	0.00000
(2/3,2/3,5/6)' + set click here to show and hide
9	0.66667	0.66667	0.83333
(5/6,1/3,2/3)' + set click here to show and hide
10	0.83333	0.33333	0.66667
(0,0,1/2)' + set click here to show and hide
11	0.00000	0.00000	0.50000
(1/6,2/3,1/3)' + set click here to show and hide
12	0.16667	0.66667	0.33333

Set of atoms in the unit cell related by symmetry with the atom As1:

Atom	x	y	z
1	0.00000	0.00000	0.21350
2	0.00000	0.00000	0.78650
(1/6,2/3,5/6) + set click here to show and hide
3	0.16667	0.66667	0.04683
4	0.16667	0.66667	0.61983
(1/3,1/3,2/3) + set click here to show and hide
5	0.33333	0.33333	0.88017
6	0.33333	0.33333	0.45317
(1/2,0,1/2) + set click here to show and hide
7	0.50000	0.00000	0.71350
8	0.50000	0.00000	0.28650
(2/3,2/3,1/3) + set click here to show and hide
9	0.66667	0.66667	0.54683
10	0.66667	0.66667	0.11983
(5/6,1/3,1/6) + set click here to show and hide
11	0.83333	0.33333	0.38017
12	0.83333	0.33333	0.95317
(1/3,1/3,1/6)' + set click here to show and hide
13	0.33333	0.33333	0.38017
14	0.33333	0.33333	0.95317
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.00000	0.21350
16	0.50000	0.00000	0.78650
(2/3,2/3,5/6)' + set click here to show and hide
17	0.66667	0.66667	0.04683
18	0.66667	0.66667	0.61983
(5/6,1/3,2/3)' + set click here to show and hide
19	0.83333	0.33333	0.88017
20	0.83333	0.33333	0.45317
(0,0,1/2)' + set click here to show and hide
21	0.00000	0.00000	0.71350
22	0.00000	0.00000	0.28650
(1/6,2/3,1/3)' + set click here to show and hide
23	0.16667	0.66667	0.54683
24	0.16667	0.66667	0.11983

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

Atom	x	y	z
1	0.00000	0.00000	0.17750
2	0.00000	0.00000	0.82250
(1/6,2/3,5/6) + set click here to show and hide
3	0.16667	0.66667	0.01083
4	0.16667	0.66667	0.65583
(1/3,1/3,2/3) + set click here to show and hide
5	0.33333	0.33333	0.84417
6	0.33333	0.33333	0.48917
(1/2,0,1/2) + set click here to show and hide
7	0.50000	0.00000	0.67750
8	0.50000	0.00000	0.32250
(2/3,2/3,1/3) + set click here to show and hide
9	0.66667	0.66667	0.51083
10	0.66667	0.66667	0.15583
(5/6,1/3,1/6) + set click here to show and hide
11	0.83333	0.33333	0.34417
12	0.83333	0.33333	0.98917
(1/3,1/3,1/6)' + set click here to show and hide
13	0.33333	0.33333	0.34417
14	0.33333	0.33333	0.98917
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.00000	0.17750
16	0.50000	0.00000	0.82250
(2/3,2/3,5/6)' + set click here to show and hide
17	0.66667	0.66667	0.01083
18	0.66667	0.66667	0.65583
(5/6,1/3,2/3)' + set click here to show and hide
19	0.83333	0.33333	0.84417
20	0.83333	0.33333	0.48917
(0,0,1/2)' + set click here to show and hide
21	0.00000	0.00000	0.67750
22	0.00000	0.00000	0.32250
(1/6,2/3,1/3)' + set click here to show and hide
23	0.16667	0.66667	0.51083
24	0.16667	0.66667	0.15583

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.16400	0.32800	0.05650
2	0.83600	0.67200	0.94350
(1/6,2/3,5/6) + set click here to show and hide
3	0.33067	0.99467	0.88983
4	0.00267	0.33867	0.77683
(1/3,1/3,2/3) + set click here to show and hide
5	0.49733	0.66133	0.72317
6	0.16933	0.00533	0.61017
(1/2,0,1/2) + set click here to show and hide
7	0.66400	0.32800	0.55650
8	0.33600	0.67200	0.44350
(2/3,2/3,1/3) + set click here to show and hide
9	0.83067	0.99467	0.38983
10	0.50267	0.33867	0.27683
(5/6,1/3,1/6) + set click here to show and hide
11	0.99733	0.66133	0.22317
12	0.66933	0.00533	0.11017
(1/3,1/3,1/6)' + set click here to show and hide
13	0.49733	0.66133	0.22317
14	0.16933	0.00533	0.11017
(1/2,0,0)' + set click here to show and hide
15	0.66400	0.32800	0.05650
16	0.33600	0.67200	0.94350
(2/3,2/3,5/6)' + set click here to show and hide
17	0.83067	0.99467	0.88983
18	0.50267	0.33867	0.77683
(5/6,1/3,2/3)' + set click here to show and hide
19	0.99733	0.66133	0.72317
20	0.66933	0.00533	0.61017
(0,0,1/2)' + set click here to show and hide
21	0.16400	0.32800	0.55650
22	0.83600	0.67200	0.44350
(1/6,2/3,1/3)' + set click here to show and hide
23	0.33067	0.99467	0.38983
24	0.00267	0.33867	0.27683

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.83600	0.00000	0.05650
2	0.16400	0.00000	0.94350
(1/6,2/3,5/6) + set click here to show and hide
3	0.00267	0.66667	0.88983
4	0.33067	0.66667	0.77683
(1/3,1/3,2/3) + set click here to show and hide
5	0.16933	0.33333	0.72317
6	0.49733	0.33333	0.61017
(1/2,0,1/2) + set click here to show and hide
7	0.33600	0.00000	0.55650
8	0.66400	0.00000	0.44350
(2/3,2/3,1/3) + set click here to show and hide
9	0.50267	0.66667	0.38983
10	0.83067	0.66667	0.27683
(5/6,1/3,1/6) + set click here to show and hide
11	0.66933	0.33333	0.22317
12	0.99733	0.33333	0.11017
(1/3,1/3,1/6)' + set click here to show and hide
13	0.16933	0.33333	0.22317
14	0.49733	0.33333	0.11017
(1/2,0,0)' + set click here to show and hide
15	0.33600	0.00000	0.05650
16	0.66400	0.00000	0.94350
(2/3,2/3,5/6)' + set click here to show and hide
17	0.50267	0.66667	0.88983
18	0.83067	0.66667	0.77683
(5/6,1/3,2/3)' + set click here to show and hide
19	0.66933	0.33333	0.72317
20	0.99733	0.33333	0.61017
(0,0,1/2)' + set click here to show and hide
21	0.83600	0.00000	0.55650
22	0.16400	0.00000	0.44350
(1/6,2/3,1/3)' + set click here to show and hide
23	0.00267	0.66667	0.38983
24	0.33067	0.66667	0.27683

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.00000	0.67200	0.05650
2	0.00000	0.32800	0.94350
(1/6,2/3,5/6) + set click here to show and hide
3	0.16667	0.33867	0.88983
4	0.16667	0.99467	0.77683
(1/3,1/3,2/3) + set click here to show and hide
5	0.33333	0.00533	0.72317
6	0.33333	0.66133	0.61017
(1/2,0,1/2) + set click here to show and hide
7	0.50000	0.67200	0.55650
8	0.50000	0.32800	0.44350
(2/3,2/3,1/3) + set click here to show and hide
9	0.66667	0.33867	0.38983
10	0.66667	0.99467	0.27683
(5/6,1/3,1/6) + set click here to show and hide
11	0.83333	0.00533	0.22317
12	0.83333	0.66133	0.11017
(1/3,1/3,1/6)' + set click here to show and hide
13	0.33333	0.00533	0.22317
14	0.33333	0.66133	0.11017
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.67200	0.05650
16	0.50000	0.32800	0.94350
(2/3,2/3,5/6)' + set click here to show and hide
17	0.66667	0.33867	0.88983
18	0.66667	0.99467	0.77683
(5/6,1/3,2/3)' + set click here to show and hide
19	0.83333	0.00533	0.72317
20	0.83333	0.66133	0.61017
(0,0,1/2)' + set click here to show and hide
21	0.00000	0.67200	0.55650
22	0.00000	0.32800	0.44350
(1/6,2/3,1/3)' + set click here to show and hide
23	0.16667	0.33867	0.38983
24	0.16667	0.99467	0.27683

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.08350	24	m_x,m_y,m_z	0.0	2.0(2)	0.0	2.00

[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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.08350	m_x,m_y,m_z	0.00000	2.00000	0.00000
2	0.00000	0.00000	0.91650	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/6,2/3,5/6) + set click here to show and hide
3	0.16667	0.66667	0.91683	m_x,m_y,m_z	0.00000	2.00000	0.00000
4	0.16667	0.66667	0.74983	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/3,1/3,2/3) + set click here to show and hide
5	0.33333	0.33333	0.75017	m_x,m_y,m_z	0.00000	2.00000	0.00000
6	0.33333	0.33333	0.58317	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/2,0,1/2) + set click here to show and hide
7	0.50000	0.00000	0.58350	m_x,m_y,m_z	0.00000	2.00000	0.00000
8	0.50000	0.00000	0.41650	m_x,m_y,m_z	0.00000	2.00000	0.00000
(2/3,2/3,1/3) + set click here to show and hide
9	0.66667	0.66667	0.41683	m_x,m_y,m_z	0.00000	2.00000	0.00000
10	0.66667	0.66667	0.24983	m_x,m_y,m_z	0.00000	2.00000	0.00000
(5/6,1/3,1/6) + set click here to show and hide
11	0.83333	0.33333	0.25017	m_x,m_y,m_z	0.00000	2.00000	0.00000
12	0.83333	0.33333	0.08317	m_x,m_y,m_z	0.00000	2.00000	0.00000
(1/3,1/3,1/6)' + set click here to show and hide
13	0.33333	0.33333	0.25017	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
14	0.33333	0.33333	0.08317	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(1/2,0,0)' + set click here to show and hide
15	0.50000	0.00000	0.08350	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
16	0.50000	0.00000	0.91650	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(2/3,2/3,5/6)' + set click here to show and hide
17	0.66667	0.66667	0.91683	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
18	0.66667	0.66667	0.74983	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(5/6,1/3,2/3)' + set click here to show and hide
19	0.83333	0.33333	0.75017	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
20	0.83333	0.33333	0.58317	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(0,0,1/2)' + set click here to show and hide
21	0.00000	0.00000	0.58350	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
22	0.00000	0.00000	0.41650	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
(1/6,2/3,1/3)' + set click here to show and hide
23	0.16667	0.66667	0.41683	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000
24	0.16667	0.66667	0.24983	-m_x,-m_y,-m_z	0.00000	-2.00000	0.00000

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label	dim. small irrep	dim. full irrep	action	number of modes
mL1+	1	3	primary	3

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

BaNi₂As₂O₈ (#1.257)

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

BaNi2As2O8 (#1.257)

BaNi₂As₂O₈ (#1.257)