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	{ m₀₀₁ \| 0 }
3	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
4	-x,-y,-z,-1	{ -1' \| 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	{ m₀₀₁ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
8	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 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\|
Fe1_1	Fe	0.09250	0.19644	0.24573	8	m_x,m_y,m_z	2.674	-1.337	0.0	2.99
Fe1_2	Fe	0.80356	0.09250	0.24573	8	m_x,m_y,m_z	2.674	-1.337	0.0	2.99

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Tl1	Tl	0.00000	0.00000	0.00000	2
Tl2_1	Tl	0.19417	0.39373	0.00000	4
Tl2_2	Tl	0.60627	0.19417	0.00000	4
Se1	Se	0.00000	0.00000	0.36576	4
Se2_1	Se	0.19826	0.39053	0.35557	8
Se2_2	Se	0.60947	0.19826	0.35557	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_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.09250	0.19644	0.24573	m_x,m_y,m_z	2.67400	-1.33700	0.00000
2	0.09250	0.19644	0.75427	-m_x,-m_y,m_z	-2.67400	1.33700	0.00000
3	0.90750	0.80356	0.24573	m_x,m_y,-m_z	2.67400	-1.33700	0.00000
4	0.90750	0.80356	0.75427	-m_x,-m_y,-m_z	-2.67400	1.33700	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.59250	0.69644	0.74573	m_x,m_y,m_z	2.67400	-1.33700	0.00000
6	0.59250	0.69644	0.25427	-m_x,-m_y,m_z	-2.67400	1.33700	0.00000
7	0.40750	0.30356	0.74573	m_x,m_y,-m_z	2.67400	-1.33700	0.00000
8	0.40750	0.30356	0.25427	-m_x,-m_y,-m_z	-2.67400	1.33700	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.80356	0.09250	0.24573	m_x,m_y,m_z	2.67400	-1.33700	0.00000
2	0.80356	0.09250	0.75427	-m_x,-m_y,m_z	-2.67400	1.33700	0.00000
3	0.19644	0.90750	0.24573	m_x,m_y,-m_z	2.67400	-1.33700	0.00000
4	0.19644	0.90750	0.75427	-m_x,-m_y,-m_z	-2.67400	1.33700	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.30356	0.59250	0.74573	m_x,m_y,m_z	2.67400	-1.33700	0.00000
6	0.30356	0.59250	0.25427	-m_x,-m_y,m_z	-2.67400	1.33700	0.00000
7	0.69644	0.40750	0.74573	m_x,m_y,-m_z	2.67400	-1.33700	0.00000
8	0.69644	0.40750	0.25427	-m_x,-m_y,-m_z	-2.67400	1.33700	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Tl1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
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2	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Tl2_1:

Atom	x	y	z
1	0.19417	0.39373	0.00000
2	0.80583	0.60627	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.69417	0.89373	0.50000
4	0.30583	0.10627	0.50000

Set of atoms in the unit cell related by symmetry with the atom Tl2_2:

Atom	x	y	z
1	0.60627	0.19417	0.00000
2	0.39373	0.80583	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.10627	0.69417	0.50000
4	0.89373	0.30583	0.50000

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.00000	0.00000	0.36576
2	0.00000	0.00000	0.63424
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.86576
4	0.50000	0.50000	0.13424

Set of atoms in the unit cell related by symmetry with the atom Se2_1:

Atom	x	y	z
1	0.19826	0.39053	0.35557
2	0.19826	0.39053	0.64443
3	0.80174	0.60947	0.35557
4	0.80174	0.60947	0.64443
(1/2,1/2,1/2) + set click here to show and hide
5	0.69826	0.89053	0.85557
6	0.69826	0.89053	0.14443
7	0.30174	0.10947	0.85557
8	0.30174	0.10947	0.14443

Set of atoms in the unit cell related by symmetry with the atom Se2_2:

Atom	x	y	z
1	0.60947	0.19826	0.35557
2	0.60947	0.19826	0.64443
3	0.39053	0.80174	0.35557
4	0.39053	0.80174	0.64443
(1/2,1/2,1/2) + set click here to show and hide
5	0.10947	0.69826	0.85557
6	0.10947	0.69826	0.14443
7	0.89053	0.30174	0.85557
8	0.89053	0.30174	0.14443

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.09250	0.19644	0.24573	8	m_x,m_y,m_z	2.674	-1.337	0.0	2.99
Fe1_2	Fe	0.80356	0.09250	0.24573	8	m_x,m_y,m_z	2.674	-1.337	0.0	2.99

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM3-GM4-	2	2	general	primary	6

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