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	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
5	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,y,z,-1	{ m'₁₀₀ \| 0 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
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9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
11	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
12	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
13	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
14	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
15	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
16	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.50000	0.2393	0.1159	1.	8	0,m_y,m_z	2.54(5)	2.54
Fe2	Fe	0.00000	0.00000	0.00000	0.78	4	0,m_y,m_z	-2.21(8)	2.21
Fe3	Fe	0.00000	0.4915	0.25000	0.64	4	0,m_y,0	0.0	0.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Co2	Co	0.00000	0.00000	0.00000	0.22	4
Co3	Co	0.00000	0.4915	0.25000	0.36	4
O1	O	0.50000	0.3352	0.25000	1.	4
O2	O	0.00000	0.3600	0.0448	1.	8
O3	O	0.00000	0.0923	0.1422	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	0.50000	0.23930	0.11590	0,m_y,m_z	0.00000	0.00000	2.54000
2	0.50000	0.23930	0.38410	0,m_y,-m_z	0.00000	0.00000	-2.54000
3	0.50000	0.76070	0.88410	0,m_y,m_z	0.00000	0.00000	2.54000
4	0.50000	0.76070	0.61590	0,m_y,-m_z	0.00000	0.00000	-2.54000
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5	0.00000	0.73930	0.11590	0,m_y,m_z	0.00000	0.00000	2.54000
6	0.00000	0.73930	0.38410	0,m_y,-m_z	0.00000	0.00000	-2.54000
7	0.00000	0.26070	0.88410	0,m_y,m_z	0.00000	0.00000	2.54000
8	0.00000	0.26070	0.61590	0,m_y,-m_z	0.00000	0.00000	-2.54000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	0.00000	-2.21000
2	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	2.21000
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3	0.50000	0.50000	0.00000	0,m_y,m_z	0.00000	0.00000	-2.21000
4	0.50000	0.50000	0.50000	0,m_y,-m_z	0.00000	0.00000	2.21000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.49150	0.25000	0,m_y,0	0.00000	0.00000	0.00000
2	0.00000	0.50850	0.75000	0,m_y,0	0.00000	0.00000	0.00000
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3	0.50000	0.99150	0.25000	0,m_y,0	0.00000	0.00000	0.00000
4	0.50000	0.00850	0.75000	0,m_y,0	0.00000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Co2:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.50000
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3	0.50000	0.50000	0.00000
4	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Co3:

Atom	x	y	z
1	0.00000	0.49150	0.25000
2	0.00000	0.50850	0.75000
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3	0.50000	0.99150	0.25000
4	0.50000	0.00850	0.75000

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

Atom	x	y	z
1	0.50000	0.33520	0.25000
2	0.50000	0.66480	0.75000
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3	0.00000	0.83520	0.25000
4	0.00000	0.16480	0.75000

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

Atom	x	y	z
1	0.00000	0.36000	0.04480
2	0.00000	0.36000	0.45520
3	0.00000	0.64000	0.95520
4	0.00000	0.64000	0.54480
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5	0.50000	0.86000	0.04480
6	0.50000	0.86000	0.45520
7	0.50000	0.14000	0.95520
8	0.50000	0.14000	0.54480

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

Atom	x	y	z
1	0.00000	0.09230	0.14220
2	0.00000	0.09230	0.35780
3	0.00000	0.90770	0.85780
4	0.00000	0.90770	0.64220
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5	0.50000	0.59230	0.14220
6	0.50000	0.59230	0.35780
7	0.50000	0.40770	0.85780
8	0.50000	0.40770	0.64220

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.50000	0.2393	0.1159	1.	8	0,m_y,m_z	2.54(5)	2.54
Fe2	Fe	0.00000	0.00000	0.00000	0.78	4	0,m_y,m_z	-2.21(8)	2.21
Fe3	Fe	0.00000	0.4915	0.25000	0.64	4	0,m_y,0	0.0	0.00

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	5

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