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+2/3,-x+2/3,-z+1/6,+1	{ 2_1-10 \| 2/3 2/3 1/6 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	y+2/3,x+2/3,z+1/6,+1	{ m_1-10 \| 2/3 2/3 1/6 }
(2/3,2/3,1/6)' + set click here to show and hide
5	x+2/3,y+2/3,z+1/6,-1	{ 1' \| 2/3 2/3 1/6 }
6	-y+1/3,-x+1/3,-z+1/3,-1	{ 2'_1-10 \| 1/3 1/3 1/3 }
7	-x+2/3,-y+2/3,-z+1/6,-1	{ -1' \| 2/3 2/3 1/6 }
8	y+1/3,x+1/3,z+1/3,-1	{ m'_1-10 \| 1/3 1/3 1/3 }
(1/3,1/3,1/3) + set click here to show and hide
9	x+1/3,y+1/3,z+1/3,+1	{ 1 \| 1/3 1/3 1/3 }
10	-y,-x,-z+1/2,+1	{ 2_1-10 \| 0 0 1/2 }
11	-x+1/3,-y+1/3,-z+1/3,+1	{ -1 \| 1/3 1/3 1/3 }
12	y,x,z+1/2,+1	{ m_1-10 \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
13	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
14	-y+2/3,-x+2/3,-z+2/3,-1	{ 2'_1-10 \| 2/3 2/3 2/3 }
15	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
16	y+2/3,x+2/3,z+2/3,-1	{ m'_1-10 \| 2/3 2/3 2/3 }
(2/3,2/3,2/3) + set click here to show and hide
17	x+2/3,y+2/3,z+2/3,+1	{ 1 \| 2/3 2/3 2/3 }
18	-y+1/3,-x+1/3,-z+5/6,+1	{ 2_1-10 \| 1/3 1/3 5/6 }
19	-x+2/3,-y+2/3,-z+2/3,+1	{ -1 \| 2/3 2/3 2/3 }
20	y+1/3,x+1/3,z+5/6,+1	{ m_1-10 \| 1/3 1/3 5/6 }
(1/3,1/3,5/6)' + set click here to show and hide
21	x+1/3,y+1/3,z+5/6,-1	{ 1' \| 1/3 1/3 5/6 }
22	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
23	-x+1/3,-y+1/3,-z+5/6,-1	{ -1' \| 1/3 1/3 5/6 }
24	y,x,z,-1	{ m'_1-10 \| 0 }

[Hide]

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,-z,+1	2_1-10
3	-x,-y,-z,+1	-1
4	y,x,z,+1	m_1-10
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-y,-x,-z,-1	2'_1-10
7	-x,-y,-z,-1	-1'
8	y,x,z,-1	m'_1-10

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	1.	1.00
Fe1_2	Fe	0.93332	0.73333	0.33333	12	m_x,m_y,m_z	1.	1.00
Fe1_3	Fe	0.20000	0.80000	0.00000	12	m_x,m_y,m_z	-1.	1.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cu1_1	Cu	0.00000	0.00000	0.25000	6
Cu1_2	Cu	0.93332	0.73333	0.08333	12
Cu1_3	Cu	0.20000	0.80000	0.25000	12
O1_1	O	0.00000	0.00000	0.30300	12
O1_2	O	0.93332	0.73333	0.63633	24
O1_3	O	0.20000	0.80000	0.30300	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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
(2/3,2/3,1/6)' + set click here to show and hide
2	0.66667	0.66667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.33333	m_x,m_y,m_z	0.00000	0.00000	1.00000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.66667	m_x,m_y,m_z	0.00000	0.00000	1.00000
(1/3,1/3,5/6)' + set click here to show and hide
6	0.33333	0.33333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.93332	0.73333	0.33333	m_x,m_y,m_z	0.00000	0.00000	1.00000
2	0.06668	0.26667	0.66667	m_x,m_y,m_z	0.00000	0.00000	1.00000
(2/3,2/3,1/6)' + set click here to show and hide
3	0.59999	0.40000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
4	0.73335	0.93334	0.83334	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(1/3,1/3,1/3) + set click here to show and hide
5	0.26665	0.06666	0.66666	m_x,m_y,m_z	0.00000	0.00000	1.00000
6	0.40001	0.60000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
(0,0,1/2)' + set click here to show and hide
7	0.93332	0.73333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
8	0.06668	0.26667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(2/3,2/3,2/3) + set click here to show and hide
9	0.59999	0.40000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
10	0.73335	0.93334	0.33334	m_x,m_y,m_z	0.00000	0.00000	1.00000
(1/3,1/3,5/6)' + set click here to show and hide
11	0.26665	0.06666	0.16666	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
12	0.40001	0.60000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.20000	0.80000	0.00000	m_x,m_y,m_z	0.00000	0.00000	-1.00000
2	0.80000	0.20000	0.00000	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(2/3,2/3,1/6)' + set click here to show and hide
3	0.86667	0.46667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
4	0.46667	0.86667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
(1/3,1/3,1/3) + set click here to show and hide
5	0.53333	0.13333	0.33333	m_x,m_y,m_z	0.00000	0.00000	-1.00000
6	0.13333	0.53333	0.33333	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(0,0,1/2)' + set click here to show and hide
7	0.20000	0.80000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
8	0.80000	0.20000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
(2/3,2/3,2/3) + set click here to show and hide
9	0.86667	0.46667	0.66667	m_x,m_y,m_z	0.00000	0.00000	-1.00000
10	0.46667	0.86667	0.66667	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(1/3,1/3,5/6)' + set click here to show and hide
11	0.53333	0.13333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
12	0.13333	0.53333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cu1_1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
(2/3,2/3,1/6)' + set click here to show and hide
2	0.66667	0.66667	0.41667
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.58333
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.75000
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.91667
(1/3,1/3,5/6)' + set click here to show and hide
6	0.33333	0.33333	0.08333

Set of atoms in the unit cell related by symmetry with the atom Cu1_2:

Atom	x	y	z
1	0.93332	0.73333	0.08333
2	0.06668	0.26667	0.91667
(2/3,2/3,1/6)' + set click here to show and hide
3	0.59999	0.40000	0.25000
4	0.73335	0.93334	0.08334
(1/3,1/3,1/3) + set click here to show and hide
5	0.26665	0.06666	0.41666
6	0.40001	0.60000	0.25000
(0,0,1/2)' + set click here to show and hide
7	0.93332	0.73333	0.58333
8	0.06668	0.26667	0.41667
(2/3,2/3,2/3) + set click here to show and hide
9	0.59999	0.40000	0.75000
10	0.73335	0.93334	0.58334
(1/3,1/3,5/6)' + set click here to show and hide
11	0.26665	0.06666	0.91666
12	0.40001	0.60000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cu1_3:

Atom	x	y	z
1	0.20000	0.80000	0.25000
2	0.80000	0.20000	0.75000
(2/3,2/3,1/6)' + set click here to show and hide
3	0.86667	0.46667	0.41667
4	0.46667	0.86667	0.91667
(1/3,1/3,1/3) + set click here to show and hide
5	0.53333	0.13333	0.58333
6	0.13333	0.53333	0.08333
(0,0,1/2)' + set click here to show and hide
7	0.20000	0.80000	0.75000
8	0.80000	0.20000	0.25000
(2/3,2/3,2/3) + set click here to show and hide
9	0.86667	0.46667	0.91667
10	0.46667	0.86667	0.41667
(1/3,1/3,5/6)' + set click here to show and hide
11	0.53333	0.13333	0.08333
12	0.13333	0.53333	0.58333

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.00000	0.00000	0.30300
2	0.66667	0.66667	0.86367
(2/3,2/3,1/6)' + set click here to show and hide
3	0.66667	0.66667	0.46967
4	0.33333	0.33333	0.03033
(1/3,1/3,1/3) + set click here to show and hide
5	0.33333	0.33333	0.63633
6	0.00000	0.00000	0.19700
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.80300
8	0.66667	0.66667	0.36367
(2/3,2/3,2/3) + set click here to show and hide
9	0.66667	0.66667	0.96967
10	0.33333	0.33333	0.53033
(1/3,1/3,5/6)' + set click here to show and hide
11	0.33333	0.33333	0.13633
12	0.00000	0.00000	0.69700

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.93332	0.73333	0.63633
2	0.93334	0.73335	0.53034
3	0.06668	0.26667	0.36367
4	0.40000	0.59999	0.80300
(2/3,2/3,1/6)' + set click here to show and hide
5	0.59999	0.40000	0.80300
6	0.60000	0.40001	0.69700
7	0.73335	0.93334	0.53034
8	0.06666	0.26665	0.96966
(1/3,1/3,1/3) + set click here to show and hide
9	0.26665	0.06666	0.96966
10	0.26667	0.06668	0.86367
11	0.40001	0.60000	0.69700
12	0.73333	0.93332	0.13633
(0,0,1/2)' + set click here to show and hide
13	0.93332	0.73333	0.13633
14	0.93334	0.73335	0.03034
15	0.06668	0.26667	0.86367
16	0.40000	0.59999	0.30300
(2/3,2/3,2/3) + set click here to show and hide
17	0.59999	0.40000	0.30300
18	0.60000	0.40001	0.19700
19	0.73335	0.93334	0.03034
20	0.06666	0.26665	0.46966
(1/3,1/3,5/6)' + set click here to show and hide
21	0.26665	0.06666	0.46966
22	0.26667	0.06668	0.36367
23	0.40001	0.60000	0.19700
24	0.73333	0.93332	0.63633

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.20000	0.80000	0.30300
2	0.86667	0.46667	0.86367
3	0.80000	0.20000	0.69700
4	0.46667	0.86667	0.46967
(2/3,2/3,1/6)' + set click here to show and hide
5	0.86667	0.46667	0.46967
6	0.53333	0.13333	0.03033
7	0.46667	0.86667	0.86367
8	0.13333	0.53333	0.63633
(1/3,1/3,1/3) + set click here to show and hide
9	0.53333	0.13333	0.63633
10	0.20000	0.80000	0.19700
11	0.13333	0.53333	0.03033
12	0.80000	0.20000	0.80300
(0,0,1/2)' + set click here to show and hide
13	0.20000	0.80000	0.80300
14	0.86667	0.46667	0.36367
15	0.80000	0.20000	0.19700
16	0.46667	0.86667	0.96967
(2/3,2/3,2/3) + set click here to show and hide
17	0.86667	0.46667	0.96967
18	0.53333	0.13333	0.53033
19	0.46667	0.86667	0.36367
20	0.13333	0.53333	0.13633
(1/3,1/3,5/6)' + set click here to show and hide
21	0.53333	0.13333	0.13633
22	0.20000	0.80000	0.69700
23	0.13333	0.53333	0.53033
24	0.80000	0.20000	0.30300

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	1.	1.00
Fe1_2	Fe	0.93332	0.73333	0.33333	12	m_x,m_y,m_z	1.	1.00
Fe1_3	Fe	0.20000	0.80000	0.00000	12	m_x,m_y,m_z	-1.	1.00

[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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
(2/3,2/3,1/6)' + set click here to show and hide
2	0.66667	0.66667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.33333	m_x,m_y,m_z	0.00000	0.00000	1.00000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.66667	m_x,m_y,m_z	0.00000	0.00000	1.00000
(1/3,1/3,5/6)' + set click here to show and hide
6	0.33333	0.33333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.93332	0.73333	0.33333	m_x,m_y,m_z	0.00000	0.00000	1.00000
2	0.06668	0.26667	0.66667	m_x,m_y,m_z	0.00000	0.00000	1.00000
(2/3,2/3,1/6)' + set click here to show and hide
3	0.59999	0.40000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
4	0.73335	0.93334	0.83334	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(1/3,1/3,1/3) + set click here to show and hide
5	0.26665	0.06666	0.66666	m_x,m_y,m_z	0.00000	0.00000	1.00000
6	0.40001	0.60000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
(0,0,1/2)' + set click here to show and hide
7	0.93332	0.73333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
8	0.06668	0.26667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
(2/3,2/3,2/3) + set click here to show and hide
9	0.59999	0.40000	0.00000	m_x,m_y,m_z	0.00000	0.00000	1.00000
10	0.73335	0.93334	0.33334	m_x,m_y,m_z	0.00000	0.00000	1.00000
(1/3,1/3,5/6)' + set click here to show and hide
11	0.26665	0.06666	0.16666	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000
12	0.40001	0.60000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	-1.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.20000	0.80000	0.00000	m_x,m_y,m_z	0.00000	0.00000	-1.00000
2	0.80000	0.20000	0.00000	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(2/3,2/3,1/6)' + set click here to show and hide
3	0.86667	0.46667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
4	0.46667	0.86667	0.16667	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
(1/3,1/3,1/3) + set click here to show and hide
5	0.53333	0.13333	0.33333	m_x,m_y,m_z	0.00000	0.00000	-1.00000
6	0.13333	0.53333	0.33333	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(0,0,1/2)' + set click here to show and hide
7	0.20000	0.80000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
8	0.80000	0.20000	0.50000	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
(2/3,2/3,2/3) + set click here to show and hide
9	0.86667	0.46667	0.66667	m_x,m_y,m_z	0.00000	0.00000	-1.00000
10	0.46667	0.86667	0.66667	m_x,m_y,m_z	0.00000	0.00000	-1.00000
(1/3,1/3,5/6)' + set click here to show and hide
11	0.53333	0.13333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000
12	0.13333	0.53333	0.83333	-m_x,-m_y,-m_z	0.00000	0.00000	1.00000

[Hide]

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mY2	6	1	special	primary	2
mY2(3k1)	6	1	special	secondary	2	yes
mT2+(5k1)	1	1		secondary	1	yes
mT3+(5k1)	2	2	special	secondary	1	no

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

CuFeO₂ (#1.348)

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

CuFeO2 (#1.348)

CuFeO₂ (#1.348)