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	{ -1 \| 0 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
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5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
7	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
8	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_x	M_z	\|M\|
Fe1	Fe	0.50000	0.2385	0.1166	1.	8	m_x,m_y,m_z	1.82(3)	3.94(4)	4.34
Fe2	Fe	0.00000	0.00000	0.00000	0.78	4	m_x,m_y,m_z	0.0	-3.31(6)	3.31
Fe3	Fe	0.00000	0.4930	0.25000	0.64	4	m_x,m_y,0	-2.56(5)	0.0	2.56

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	0.4930	0.25000	0.36	4
O1	O	0.50000	0.3437	0.25000	1.	4
O2	O	0.00000	0.3626	0.0450	1.	8
O3	O	0.00000	0.0967	0.1436	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	0.23850	0.11660	m_x,m_y,m_z	1.82000	0.00000	3.94000
2	0.50000	0.76150	0.88340	m_x,m_y,m_z	1.82000	0.00000	3.94000
3	0.50000	0.76150	0.61660	m_x,m_y,-m_z	1.82000	0.00000	-3.94000
4	0.50000	0.23850	0.38340	m_x,m_y,-m_z	1.82000	0.00000	-3.94000
(1/2,1/2,0) + set click here to show and hide
5	0.00000	0.73850	0.11660	m_x,m_y,m_z	1.82000	0.00000	3.94000
6	0.00000	0.26150	0.88340	m_x,m_y,m_z	1.82000	0.00000	3.94000
7	0.00000	0.26150	0.61660	m_x,m_y,-m_z	1.82000	0.00000	-3.94000
8	0.00000	0.73850	0.38340	m_x,m_y,-m_z	1.82000	0.00000	-3.94000

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	m_x,m_y,m_z	0.00000	0.00000	-3.31000
2	0.00000	0.00000	0.50000	m_x,m_y,-m_z	0.00000	0.00000	3.31000
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3	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.00000	0.00000	-3.31000
4	0.50000	0.50000	0.50000	m_x,m_y,-m_z	0.00000	0.00000	3.31000

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	0.49300	0.25000	m_x,m_y,0	-2.56000	0.00000	0.00000
2	0.00000	0.50700	0.75000	m_x,m_y,0	-2.56000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.99300	0.25000	m_x,m_y,0	-2.56000	0.00000	0.00000
4	0.50000	0.00700	0.75000	m_x,m_y,0	-2.56000	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	0.49300	0.25000
2	0.00000	0.50700	0.75000
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3	0.50000	0.99300	0.25000
4	0.50000	0.00700	0.75000

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

Atom	x	y	z
1	0.50000	0.34370	0.25000
2	0.50000	0.65630	0.75000
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3	0.00000	0.84370	0.25000
4	0.00000	0.15630	0.75000

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

Atom	x	y	z
1	0.00000	0.36260	0.04500
2	0.00000	0.63740	0.95500
3	0.00000	0.63740	0.54500
4	0.00000	0.36260	0.45500
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5	0.50000	0.86260	0.04500
6	0.50000	0.13740	0.95500
7	0.50000	0.13740	0.54500
8	0.50000	0.86260	0.45500

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

Atom	x	y	z
1	0.00000	0.09670	0.14360
2	0.00000	0.90330	0.85640
3	0.00000	0.90330	0.64360
4	0.00000	0.09670	0.35640
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.59670	0.14360
6	0.50000	0.40330	0.85640
7	0.50000	0.40330	0.64360
8	0.50000	0.59670	0.35640

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Fe1	Fe	0.50000	0.2385	0.1166	1.	8	m_x,m_y,m_z	1.82(3)	3.94(4)	4.34
Fe2	Fe	0.00000	0.00000	0.00000	0.78	4	m_x,m_y,m_z	0.0	-3.31(6)	3.31
Fe3	Fe	0.00000	0.4930	0.25000	0.64	4	m_x,m_y,0	-2.56(5)	0.0	2.56

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