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+1/2,z,-1	{ 2'₀₀₁ \| 0 1/2 0 }
4	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }
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5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
7	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	1.6(2)	-3.4(1)	-1.0(2)	3.89
Fe2	Fe	0.25000	0.25000	0.25000	4	m_x,m_y,m_z	-0.7(2)	3.12(10)	3.73(8)	4.91

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
F1_1	F	0.20290	0.12520	0.05070	8
F1_2	F	0.79710	0.62520	0.94930	8
F2	F	0.00000	0.25000	0.33470	4
O1	O	0.00000	0.06530	0.69740	8
H1_1	H	0.39330	0.58710	0.12070	8
H1_2	H	0.60670	0.08710	0.87930	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	0.00000	m_x,m_y,m_z	1.60000	-3.40000	-1.00000
2	0.00000	0.50000	0.00000	m_x,m_y,-m_z	1.60000	-3.40000	1.00000
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3	0.50000	0.50000	0.50000	m_x,m_y,m_z	1.60000	-3.40000	-1.00000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	1.60000	-3.40000	1.00000

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	0.25000	0.25000	0.25000	m_x,m_y,m_z	-0.70000	3.12000	3.73000
2	0.75000	0.25000	0.25000	m_x,m_y,-m_z	-0.70000	3.12000	-3.73000
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3	0.75000	0.75000	0.75000	m_x,m_y,m_z	-0.70000	3.12000	3.73000
4	0.25000	0.75000	0.75000	m_x,m_y,-m_z	-0.70000	3.12000	-3.73000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom F1_1:

Atom	x	y	z
1	0.20290	0.12520	0.05070
2	0.79710	0.87480	0.94930
3	0.79710	0.37480	0.05070
4	0.20290	0.62520	0.94930
(1/2,1/2,1/2) + set click here to show and hide
5	0.70290	0.62520	0.55070
6	0.29710	0.37480	0.44930
7	0.29710	0.87480	0.55070
8	0.70290	0.12520	0.44930

Set of atoms in the unit cell related by symmetry with the atom F1_2:

Atom	x	y	z
1	0.79710	0.62520	0.94930
2	0.20290	0.37480	0.05070
3	0.20290	0.87480	0.94930
4	0.79710	0.12520	0.05070
(1/2,1/2,1/2) + set click here to show and hide
5	0.29710	0.12520	0.44930
6	0.70290	0.87480	0.55070
7	0.70290	0.37480	0.44930
8	0.29710	0.62520	0.55070

Set of atoms in the unit cell related by symmetry with the atom F2:

Atom	x	y	z
1	0.00000	0.25000	0.33470
2	0.00000	0.75000	0.66530
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3	0.50000	0.75000	0.83470
4	0.50000	0.25000	0.16530

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

Atom	x	y	z
1	0.00000	0.06530	0.69740
2	0.00000	0.93470	0.30260
3	0.00000	0.43470	0.69740
4	0.00000	0.56530	0.30260
(1/2,1/2,1/2) + set click here to show and hide
5	0.50000	0.56530	0.19740
6	0.50000	0.43470	0.80260
7	0.50000	0.93470	0.19740
8	0.50000	0.06530	0.80260

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.39330	0.58710	0.12070
2	0.60670	0.41290	0.87930
3	0.60670	0.91290	0.12070
4	0.39330	0.08710	0.87930
(1/2,1/2,1/2) + set click here to show and hide
5	0.89330	0.08710	0.62070
6	0.10670	0.91290	0.37930
7	0.10670	0.41290	0.62070
8	0.89330	0.58710	0.37930

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.60670	0.08710	0.87930
2	0.39330	0.91290	0.12070
3	0.39330	0.41290	0.87930
4	0.60670	0.58710	0.12070
(1/2,1/2,1/2) + set click here to show and hide
5	0.10670	0.58710	0.37930
6	0.89330	0.41290	0.62070
7	0.89330	0.91290	0.37930
8	0.10670	0.08710	0.62070

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	1.6(2)	-3.4(1)	-1.0(2)	3.89
Fe2	Fe	0.25000	0.25000	0.25000	4	m_x,m_y,m_z	-0.7(2)	3.12(10)	3.73(8)	4.91

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