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	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
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5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
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5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Dy1	Dy	0.116(2)	0.12500	0.225(1)	8	m_x,m_y,m_z	4.7	0.0	-7.56	8.90
Dy2	Dy	0.143(2)	0.12500	0.559(1)	8	m_x,m_y,m_z	-6.	0.0	-4.92	7.76

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ti1	Ti	0.216(7)	0.12500	0.854(11)	8
O1	O	0.500(6)	0.12500	0.091(6)	8
O2	O	0.244(5)	0.12500	0.035(6)	8
O3	O	0.249(7)	0.12500	0.741(4)	8
O4	O	0.485(4)	0.12500	0.662(4)	8
O5	O	0.261(6)	0.12500	0.368(5)	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 Dy1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11600	0.12500	0.22500	m_x,m_y,m_z	4.70000	0.00000	-7.56000
2	0.38400	0.87500	0.72500	-m_x,-m_y,m_z	-4.70000	0.00000	-7.56000
3	0.88400	0.37500	0.77500	m_x,m_y,m_z	4.70000	0.00000	-7.56000
4	0.61600	0.62500	0.27500	-m_x,-m_y,m_z	-4.70000	0.00000	-7.56000
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5	0.11600	0.62500	0.22500	-m_x,-m_y,-m_z	-4.70000	0.00000	7.56000
6	0.38400	0.37500	0.72500	m_x,m_y,-m_z	4.70000	0.00000	7.56000
7	0.88400	0.87500	0.77500	-m_x,-m_y,-m_z	-4.70000	0.00000	7.56000
8	0.61600	0.12500	0.27500	m_x,m_y,-m_z	4.70000	0.00000	7.56000

Set of atoms in the unit cell related by symmetry with the magnetic atom Dy2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.14300	0.12500	0.55900	m_x,m_y,m_z	-6.00000	0.00000	-4.92000
2	0.35700	0.87500	0.05900	-m_x,-m_y,m_z	6.00000	0.00000	-4.92000
3	0.85700	0.37500	0.44100	m_x,m_y,m_z	-6.00000	0.00000	-4.92000
4	0.64300	0.62500	0.94100	-m_x,-m_y,m_z	6.00000	0.00000	-4.92000
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5	0.14300	0.62500	0.55900	-m_x,-m_y,-m_z	6.00000	0.00000	4.92000
6	0.35700	0.37500	0.05900	m_x,m_y,-m_z	-6.00000	0.00000	4.92000
7	0.85700	0.87500	0.44100	-m_x,-m_y,-m_z	6.00000	0.00000	4.92000
8	0.64300	0.12500	0.94100	m_x,m_y,-m_z	-6.00000	0.00000	4.92000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ti1:

Atom	x	y	z
1	0.21600	0.12500	0.85400
2	0.28400	0.87500	0.35400
3	0.78400	0.37500	0.14600
4	0.71600	0.62500	0.64600
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5	0.21600	0.62500	0.85400
6	0.28400	0.37500	0.35400
7	0.78400	0.87500	0.14600
8	0.71600	0.12500	0.64600

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

Atom	x	y	z
1	0.50000	0.12500	0.09100
2	0.00000	0.87500	0.59100
3	0.50000	0.37500	0.90900
4	0.00000	0.62500	0.40900
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5	0.50000	0.62500	0.09100
6	0.00000	0.37500	0.59100
7	0.50000	0.87500	0.90900
8	0.00000	0.12500	0.40900

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

Atom	x	y	z
1	0.24400	0.12500	0.03500
2	0.25600	0.87500	0.53500
3	0.75600	0.37500	0.96500
4	0.74400	0.62500	0.46500
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5	0.24400	0.62500	0.03500
6	0.25600	0.37500	0.53500
7	0.75600	0.87500	0.96500
8	0.74400	0.12500	0.46500

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

Atom	x	y	z
1	0.24900	0.12500	0.74100
2	0.25100	0.87500	0.24100
3	0.75100	0.37500	0.25900
4	0.74900	0.62500	0.75900
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5	0.24900	0.62500	0.74100
6	0.25100	0.37500	0.24100
7	0.75100	0.87500	0.25900
8	0.74900	0.12500	0.75900

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

Atom	x	y	z
1	0.48500	0.12500	0.66200
2	0.01500	0.87500	0.16200
3	0.51500	0.37500	0.33800
4	0.98500	0.62500	0.83800
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5	0.48500	0.62500	0.66200
6	0.01500	0.37500	0.16200
7	0.51500	0.87500	0.33800
8	0.98500	0.12500	0.83800

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

Atom	x	y	z
1	0.26100	0.12500	0.36800
2	0.23900	0.87500	0.86800
3	0.73900	0.37500	0.63200
4	0.76100	0.62500	0.13200
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5	0.26100	0.62500	0.36800
6	0.23900	0.37500	0.86800
7	0.73900	0.87500	0.63200
8	0.76100	0.12500	0.13200

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Dy1	Dy	0.116(2)	0.12500	0.225(1)	8	m_x,m_y,m_z	4.7	0.0	-7.56	8.90
Dy2	Dy	0.143(2)	0.12500	0.559(1)	8	m_x,m_y,m_z	-6.	0.0	-4.92	7.76

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mY1	2	2	special	primary	6

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