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

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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\|
Fe1	Fe	0.00000	0.00000	0.15988	0.5	8	0,m_y,0	0.0	0.99(4)	0.0	0.99

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ba1	Ba	0.00000	0.50000	0.25000	1.	4
Cl1	Cl	0.00000	0.00000	0.00000	1.	4
Cu1	Cu	0.00000	0.00000	0.15988	0.5	8
O1	O	0.00000	0.00000	0.25390	0.5	8
O2	O	0.75000	0.25000	0.14547	1.	16
Pb1	Pb	0.00000	0.50000	0.08269	1.	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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.15988	0,m_y,0	0.00000	0.99000	0.00000
2	0.00000	0.00000	0.34012	0,m_y,0	0.00000	0.99000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.65988	0,m_y,0	0.00000	0.99000	0.00000
4	0.50000	0.50000	0.84012	0,m_y,0	0.00000	0.99000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.65988	0,-m_y,0	0.00000	-0.99000	0.00000
6	0.00000	0.00000	0.84012	0,-m_y,0	0.00000	-0.99000	0.00000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.50000	0.15988	0,-m_y,0	0.00000	-0.99000	0.00000
8	0.50000	0.50000	0.34012	0,-m_y,0	0.00000	-0.99000	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	0.50000	0.25000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.75000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.75000
(1/2,1/2,0)' + set click here to show and hide
4	0.50000	0.00000	0.25000

Set of atoms in the unit cell related by symmetry with the atom Cl1:

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

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

Atom	x	y	z
1	0.00000	0.00000	0.15988
2	0.00000	0.00000	0.34012
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.65988
4	0.50000	0.50000	0.84012
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.65988
6	0.00000	0.00000	0.84012
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.50000	0.15988
8	0.50000	0.50000	0.34012

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

Atom	x	y	z
1	0.00000	0.00000	0.25390
2	0.00000	0.00000	0.24610
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.75390
4	0.50000	0.50000	0.74610
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.75390
6	0.00000	0.00000	0.74610
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.50000	0.25390
8	0.50000	0.50000	0.24610

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

Atom	x	y	z
1	0.75000	0.25000	0.14547
2	0.25000	0.25000	0.35453
3	0.25000	0.75000	0.35453
4	0.75000	0.75000	0.14547
(1/2,1/2,1/2) + set click here to show and hide
5	0.25000	0.75000	0.64547
6	0.75000	0.75000	0.85453
7	0.75000	0.25000	0.85453
8	0.25000	0.25000	0.64547
(0,0,1/2)' + set click here to show and hide
9	0.75000	0.25000	0.64547
10	0.25000	0.25000	0.85453
11	0.25000	0.75000	0.85453
12	0.75000	0.75000	0.64547
(1/2,1/2,0)' + set click here to show and hide
13	0.25000	0.75000	0.14547
14	0.75000	0.75000	0.35453
15	0.75000	0.25000	0.35453
16	0.25000	0.25000	0.14547

Set of atoms in the unit cell related by symmetry with the atom Pb1:

Atom	x	y	z
1	0.00000	0.50000	0.08269
2	0.00000	0.50000	0.41731
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.58269
4	0.50000	0.00000	0.91731
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.50000	0.58269
6	0.00000	0.50000	0.91731
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.00000	0.08269
8	0.50000	0.00000	0.41731

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.15988	0.5	8	0,m_y,0	0.0	0.99(4)	0.0	0.99

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mA5-	2	2	special	primary	1

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