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

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Symmetry operations of the magnetic point group in the setting used:

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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	0,m_y,m_z	0.0	-3.52(8)	-1.60(8)	3.87
Fe2	Fe	0.25000	0.25000	0.25000	4	0,m_y,0	0.0	2.80(10)	0.0	2.80

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
F1	F	0.20340	0.12570	0.04960	16
F2	F	0.00000	0.25000	0.33680	4
O1	O	0.00000	0.06580	0.69940	8
H1	H	0.39410	0.58780	0.11880	16

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	0,m_y,m_z	0.00000	-3.52000	-1.60000
2	0.50000	0.00000	0.50000	0,m_y,-m_z	0.00000	-3.52000	1.60000
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3	0.50000	0.50000	0.50000	0,m_y,m_z	0.00000	-3.52000	-1.60000
4	0.00000	0.50000	0.00000	0,m_y,-m_z	0.00000	-3.52000	1.60000

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	0,m_y,0	0.00000	2.80000	0.00000
2	0.75000	0.25000	0.25000	0,m_y,0	0.00000	2.80000	0.00000
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3	0.75000	0.75000	0.75000	0,m_y,0	0.00000	2.80000	0.00000
4	0.25000	0.75000	0.75000	0,m_y,0	0.00000	2.80000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.20340	0.12570	0.04960
2	0.29660	0.12570	0.45040
3	0.29660	0.37430	0.45040
4	0.20340	0.37430	0.04960
5	0.70340	0.37430	0.45040
6	0.79660	0.37430	0.04960
7	0.79660	0.12570	0.04960
8	0.70340	0.12570	0.45040
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9	0.70340	0.62570	0.54960
10	0.79660	0.62570	0.95040
11	0.79660	0.87430	0.95040
12	0.70340	0.87430	0.54960
13	0.20340	0.87430	0.95040
14	0.29660	0.87430	0.54960
15	0.29660	0.62570	0.54960
16	0.20340	0.62570	0.95040

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

Atom	x	y	z
1	0.00000	0.25000	0.33680
2	0.50000	0.25000	0.16320
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3	0.50000	0.75000	0.83680
4	0.00000	0.75000	0.66320

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

Atom	x	y	z
1	0.00000	0.06580	0.69940
2	0.50000	0.06580	0.80060
3	0.50000	0.43420	0.80060
4	0.00000	0.43420	0.69940
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5	0.50000	0.56580	0.19940
6	0.00000	0.56580	0.30060
7	0.00000	0.93420	0.30060
8	0.50000	0.93420	0.19940

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.39410	0.58780	0.11880
2	0.10590	0.58780	0.38120
3	0.10590	0.91220	0.38120
4	0.39410	0.91220	0.11880
5	0.89410	0.91220	0.38120
6	0.60590	0.91220	0.11880
7	0.60590	0.58780	0.11880
8	0.89410	0.58780	0.38120
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9	0.89410	0.08780	0.61880
10	0.60590	0.08780	0.88120
11	0.60590	0.41220	0.88120
12	0.89410	0.41220	0.61880
13	0.39410	0.41220	0.88120
14	0.10590	0.41220	0.61880
15	0.10590	0.08780	0.61880
16	0.39410	0.08780	0.88120

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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	0,m_y,m_z	0.0	-3.52(8)	-1.60(8)	3.87
Fe2	Fe	0.25000	0.25000	0.25000	4	0,m_y,0	0.0	2.80(10)	0.0	2.80

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

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