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 }
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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+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 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\|
Co1	Co	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	2.45(19)	2.45
Ir1	Ir	0.99400	0.33370	0.84620	8	m_x,m_y,m_z	0.0	0.0	0.57(12)	0.57

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.00040	0.33120	0.08770	8
Ba2	Ba	0.00000	0.99940	0.25000	4
O1	O	0.00000	0.50300	0.25000	4
O2	O	0.26620	0.24140	0.23810	8
O3	O	0.02960	0.84010	0.08050	8
O4	O	0.25670	0.10030	0.08140	8
O5	O	0.77090	0.07440	0.07840	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 Co1:

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	2.45000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	0.00000	0.00000	-2.45000
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3	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.00000	0.00000	2.45000
4	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	0.00000	-2.45000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ir1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.99400	0.33370	0.84620	m_x,m_y,m_z	0.00000	0.00000	0.57000
2	0.00600	0.33370	0.65380	-m_x,m_y,-m_z	0.00000	0.00000	-0.57000
3	0.00600	0.66630	0.15380	m_x,m_y,m_z	0.00000	0.00000	0.57000
4	0.99400	0.66630	0.34620	-m_x,m_y,-m_z	0.00000	0.00000	-0.57000
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5	0.49400	0.83370	0.84620	m_x,m_y,m_z	0.00000	0.00000	0.57000
6	0.50600	0.83370	0.65380	-m_x,m_y,-m_z	0.00000	0.00000	-0.57000
7	0.50600	0.16630	0.15380	m_x,m_y,m_z	0.00000	0.00000	0.57000
8	0.49400	0.16630	0.34620	-m_x,m_y,-m_z	0.00000	0.00000	-0.57000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00040	0.33120	0.08770
2	0.99960	0.33120	0.41230
3	0.99960	0.66880	0.91230
4	0.00040	0.66880	0.58770
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5	0.50040	0.83120	0.08770
6	0.49960	0.83120	0.41230
7	0.49960	0.16880	0.91230
8	0.50040	0.16880	0.58770

Set of atoms in the unit cell related by symmetry with the atom Ba2:

Atom	x	y	z
1	0.00000	0.99940	0.25000
2	0.00000	0.00060	0.75000
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3	0.50000	0.49940	0.25000
4	0.50000	0.50060	0.75000

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

Atom	x	y	z
1	0.00000	0.50300	0.25000
2	0.00000	0.49700	0.75000
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3	0.50000	0.00300	0.25000
4	0.50000	0.99700	0.75000

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

Atom	x	y	z
1	0.26620	0.24140	0.23810
2	0.73380	0.24140	0.26190
3	0.73380	0.75860	0.76190
4	0.26620	0.75860	0.73810
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5	0.76620	0.74140	0.23810
6	0.23380	0.74140	0.26190
7	0.23380	0.25860	0.76190
8	0.76620	0.25860	0.73810

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

Atom	x	y	z
1	0.02960	0.84010	0.08050
2	0.97040	0.84010	0.41950
3	0.97040	0.15990	0.91950
4	0.02960	0.15990	0.58050
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5	0.52960	0.34010	0.08050
6	0.47040	0.34010	0.41950
7	0.47040	0.65990	0.91950
8	0.52960	0.65990	0.58050

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.25670	0.10030	0.08140
2	0.74330	0.10030	0.41860
3	0.74330	0.89970	0.91860
4	0.25670	0.89970	0.58140
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5	0.75670	0.60030	0.08140
6	0.24330	0.60030	0.41860
7	0.24330	0.39970	0.91860
8	0.75670	0.39970	0.58140

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.77090	0.07440	0.07840
2	0.22910	0.07440	0.42160
3	0.22910	0.92560	0.92160
4	0.77090	0.92560	0.57840
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5	0.27090	0.57440	0.07840
6	0.72910	0.57440	0.42160
7	0.72910	0.42560	0.92160
8	0.27090	0.42560	0.57840

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	2.45(19)	2.45
Ir1	Ir	0.99400	0.33370	0.84620	8	m_x,m_y,m_z	0.0	0.0	0.57(12)	0.57

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	6

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