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_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.2669(3)	0.11125(17)	1.	8	0,m_y,m_z	0.0	0.0	-3.63(4)	3.63
Fe2	Fe	0.00000	0.00000	0.00000	1.	4	0,m_y,m_z	0.0	0.0	3.63(4)	3.63

Non-magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity
Ca1	Ca	0.5194(7)	0.25000	0.952(8)	4
Fe3	Fe	0.5194(7)	0.25000	0.040(8)	4
O1	O	0.1914(6)	0.25000	1.	4
O2	O	0.6409(6)	0.4485(3)	1.	8
O3	O	0.9038(6)	0.1357(3)	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	0.00000	0.26690	0.11125	0,m_y,m_z	0.00000	0.00000	-3.63000
2	0.00000	0.26690	0.38875	0,m_y,-m_z	0.00000	0.00000	3.63000
3	0.00000	0.73310	0.88875	0,m_y,m_z	0.00000	0.00000	-3.63000
4	0.00000	0.73310	0.61125	0,m_y,-m_z	0.00000	0.00000	3.63000
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.76690	0.11125	0,m_y,m_z	0.00000	0.00000	-3.63000
6	0.50000	0.76690	0.38875	0,m_y,-m_z	0.00000	0.00000	3.63000
7	0.50000	0.23310	0.88875	0,m_y,m_z	0.00000	0.00000	-3.63000
8	0.50000	0.23310	0.61125	0,m_y,-m_z	0.00000	0.00000	3.63000

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	3.63000
2	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.63000
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3	0.50000	0.50000	0.00000	0,m_y,m_z	0.00000	0.00000	3.63000
4	0.50000	0.50000	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.63000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

Atom	x	y	z
1	0.00000	0.51940	0.25000
2	0.00000	0.48060	0.75000
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3	0.50000	0.01940	0.25000
4	0.50000	0.98060	0.75000

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

Atom	x	y	z
1	0.00000	0.51940	0.25000
2	0.00000	0.48060	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.01940	0.25000
4	0.50000	0.98060	0.75000

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

Atom	x	y	z
1	0.00000	0.19140	0.25000
2	0.00000	0.80860	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.69140	0.25000
4	0.50000	0.30860	0.75000

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

Atom	x	y	z
1	0.00000	0.64090	0.44850
2	0.00000	0.64090	0.05150
3	0.00000	0.35910	0.55150
4	0.00000	0.35910	0.94850
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5	0.50000	0.14090	0.44850
6	0.50000	0.14090	0.05150
7	0.50000	0.85910	0.55150
8	0.50000	0.85910	0.94850

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

Atom	x	y	z
1	0.00000	0.90380	0.13570
2	0.00000	0.90380	0.36430
3	0.00000	0.09620	0.86430
4	0.00000	0.09620	0.63570
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.40380	0.13570
6	0.50000	0.40380	0.36430
7	0.50000	0.59620	0.86430
8	0.50000	0.59620	0.63570

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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	0.2669(3)	0.11125(17)	8	0,m_y,m_z	0.0	0.0	-3.63(4)	3.63
Fe2	Fe	0.00000	0.00000	0.00000	4	0,m_y,m_z	0.0	0.0	3.63(4)	3.63

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	4

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