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

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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\|
Co1	Co	0.50000	0.50000	0.10047	0.55	8	0,0,m_z	0.0	0.0	0.88(5)	0.88

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ba1	Ba	0.00000	0.00000	0.50000	1.	4
Nd1	Nd	0.00000	0.00000	0.68700	0.5	8
Ce1	Ce	0.00000	0.00000	0.68700	0.5	8
Cu1	Cu	0.50000	0.50000	0.10047	0.45	8
O1	O	0.00000	0.00000	0.00000	1.	4
O2	O	0.75000	0.25000	0.61282	1.	16
O3	O	0.75000	0.25000	0.75000	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 Co1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.10047	0,0,m_z	0.00000	0.00000	0.88000
2	0.50000	0.00000	0.39953	0,0,-m_z	0.00000	0.00000	-0.88000
(1/2,0,1/2) + set click here to show and hide
3	0.00000	0.50000	0.60047	0,0,m_z	0.00000	0.00000	0.88000
4	0.00000	0.00000	0.89953	0,0,-m_z	0.00000	0.00000	-0.88000
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.00000	0.10047	0,0,-m_z	0.00000	0.00000	-0.88000
6	0.00000	0.50000	0.39953	0,0,m_z	0.00000	0.00000	0.88000
(0,1/2,1/2)' + set click here to show and hide
7	0.50000	0.00000	0.60047	0,0,-m_z	0.00000	0.00000	-0.88000
8	0.50000	0.50000	0.89953	0,0,m_z	0.00000	0.00000	0.88000

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

Set of atoms in the unit cell related by symmetry with the atom Nd1:

Atom	x	y	z
1	0.00000	0.00000	0.68700
2	0.00000	0.50000	0.81300
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.18700
4	0.50000	0.50000	0.31300
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.68700
6	0.50000	0.00000	0.81300
(0,1/2,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.18700
8	0.00000	0.00000	0.31300

Set of atoms in the unit cell related by symmetry with the atom Ce1:

Atom	x	y	z
1	0.00000	0.00000	0.68700
2	0.00000	0.50000	0.81300
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.18700
4	0.50000	0.50000	0.31300
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.68700
6	0.50000	0.00000	0.81300
(0,1/2,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.18700
8	0.00000	0.00000	0.31300

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

Atom	x	y	z
1	0.50000	0.50000	0.10047
2	0.50000	0.00000	0.39953
(1/2,0,1/2) + set click here to show and hide
3	0.00000	0.50000	0.60047
4	0.00000	0.00000	0.89953
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.00000	0.10047
6	0.00000	0.50000	0.39953
(0,1/2,1/2)' + set click here to show and hide
7	0.50000	0.00000	0.60047
8	0.50000	0.50000	0.89953

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

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

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

Atom	x	y	z
1	0.75000	0.25000	0.61282
2	0.75000	0.25000	0.88718
3	0.25000	0.75000	0.38718
4	0.25000	0.75000	0.11282
(1/2,0,1/2) + set click here to show and hide
5	0.25000	0.25000	0.11282
6	0.25000	0.25000	0.38718
7	0.75000	0.75000	0.88718
8	0.75000	0.75000	0.61282
(1/2,1/2,0)' + set click here to show and hide
9	0.25000	0.75000	0.61282
10	0.25000	0.75000	0.88718
11	0.75000	0.25000	0.38718
12	0.75000	0.25000	0.11282
(0,1/2,1/2)' + set click here to show and hide
13	0.75000	0.75000	0.11282
14	0.75000	0.75000	0.38718
15	0.25000	0.25000	0.88718
16	0.25000	0.25000	0.61282

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

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

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.50000	0.50000	0.10047	0.55	8	0,0,m_z	0.0	0.0	0.88(5)	0.88

label	dim. small irrep	dim. full irrep	action	number of modes
mX2+	1	2	primary	1

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