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	{ 2₁₀₀ \| 0 }
3	-x+1/2,y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
4	-x+1/2,-y,z,+1	{ 2₀₀₁ \| 1/2 0 0 }
5	-x+1/2,-y,-z,+1	{ -1 \| 1/2 0 0 }
6	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
7	x,-y,z,+1	{ m₀₁₀ \| 0 }
8	x,y,-z,+1	{ m₀₀₁ \| 0 }
(1/2,1/2,0) + set click here to show and hide
9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
11	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
12	-x,-y+1/2,z,+1	{ 2₀₀₁ \| 0 1/2 0 }
13	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
14	-x,y+1/2,z,+1	{ m₁₀₀ \| 0 1/2 0 }
15	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
16	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
(0,1/2,0)' + set click here to show and hide
17	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
18	x,-y+1/2,-z,-1	{ 2'₁₀₀ \| 0 1/2 0 }
19	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
20	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 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	{ m'₁₀₀ \| 1/2 1/2 0 }
23	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
24	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }
(1/2,0,0)' + set click here to show and hide
25	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
26	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
27	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
28	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
29	-x,-y,-z,-1	{ -1' \| 0 }
30	-x,y,z,-1	{ m'₁₀₀ \| 0 }
31	x+1/2,-y,z,-1	{ m'₀₁₀ \| 1/2 0 0 }
32	x+1/2,y,-z,-1	{ m'₀₀₁ \| 1/2 0 0 }

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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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	0,0,0	0.0	0.0	0.0	0.00
Cu2	Cu	0.00000	0.00000	0.36110	8	0,m_y,0	0.0	0.54(5)	0.0	0.54

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.25000	0.25000	0.50000	4
Ba1	Ba	0.25000	0.25000	0.19460	8
O1	O	0.00000	0.00000	0.15240	8
O2_1	O	0.00000	0.25000	0.37980	8
O2_2	O	0.25000	0.00000	0.37980	8

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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,0	0.00000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.00000	0,0,0	0.00000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.50000	0.00000	0,0,0	0.00000	0.00000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.00000	0.00000	0,0,0	0.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.36110	0,m_y,0	0.00000	0.54000	0.00000
2	0.00000	0.00000	0.63890	0,-m_y,0	0.00000	-0.54000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.36110	0,m_y,0	0.00000	0.54000	0.00000
4	0.50000	0.50000	0.63890	0,-m_y,0	0.00000	-0.54000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.36110	0,-m_y,0	0.00000	-0.54000	0.00000
6	0.00000	0.50000	0.63890	0,m_y,0	0.00000	0.54000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.36110	0,-m_y,0	0.00000	-0.54000	0.00000
8	0.50000	0.00000	0.63890	0,m_y,0	0.00000	0.54000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Y1:

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

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

Atom	x	y	z
1	0.25000	0.25000	0.19460
2	0.25000	0.75000	0.80540
(1/2,1/2,0) + set click here to show and hide
3	0.75000	0.75000	0.19460
4	0.75000	0.25000	0.80540
(0,1/2,0)' + set click here to show and hide
5	0.25000	0.75000	0.19460
6	0.25000	0.25000	0.80540
(1/2,0,0)' + set click here to show and hide
7	0.75000	0.25000	0.19460
8	0.75000	0.75000	0.80540

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

Atom	x	y	z
1	0.00000	0.00000	0.15240
2	0.00000	0.00000	0.84760
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.15240
4	0.50000	0.50000	0.84760
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.15240
6	0.00000	0.50000	0.84760
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.15240
8	0.50000	0.00000	0.84760

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

Atom	x	y	z
1	0.00000	0.25000	0.37980
2	0.00000	0.75000	0.62020
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.75000	0.37980
4	0.50000	0.25000	0.62020
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.75000	0.37980
6	0.00000	0.25000	0.62020
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.25000	0.37980
8	0.50000	0.75000	0.62020

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

Atom	x	y	z
1	0.25000	0.00000	0.37980
2	0.25000	0.00000	0.62020
(1/2,1/2,0) + set click here to show and hide
3	0.75000	0.50000	0.37980
4	0.75000	0.50000	0.62020
(0,1/2,0)' + set click here to show and hide
5	0.25000	0.50000	0.37980
6	0.25000	0.50000	0.62020
(1/2,0,0)' + set click here to show and hide
7	0.75000	0.00000	0.37980
8	0.75000	0.00000	0.62020

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	0,0,0	0.0	0.0	0.0	0.00
Cu2	Cu	0.00000	0.00000	0.36110	8	0,m_y,0	0.0	0.54(5)	0.0	0.54

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mM5-	2	2	special	primary	1

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