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	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
3	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
7	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
8	x,y,-z,+1	{ m₀₀₁ \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
10	-y+1/2,x+1/2,z+1/2,+1	{ 4⁺₀₀₁ \| 1/2 1/2 1/2 }
11	y+1/2,-x+1/2,z+1/2,+1	{ 4^-₀₀₁ \| 1/2 1/2 1/2 }
12	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
13	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
14	y+1/2,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 1/2 1/2 }
15	-y+1/2,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 1/2 1/2 }
16	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 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	Fe	0.09250	0.19644	0.24573	16	m_x,m_y,m_z	1.420(61)	-2.678(60)	0.0	3.03

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Tl1	Tl	0.00000	0.00000	0.00000	2
Tl2	Tl	0.19417	0.39373	0.00000	8
Se1	Se	0.00000	0.00000	0.36576	4
Se2	Se	0.19826	0.39053	0.35557	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	0.09250	0.19644	0.24573	m_x,m_y,m_z	1.42000	-2.67800	0.00000
2	0.80356	0.09250	0.24573	-m_y,m_x,m_z	2.67800	1.42000	0.00000
3	0.19644	0.90750	0.24573	m_y,-m_x,m_z	-2.67800	-1.42000	0.00000
4	0.90750	0.80356	0.24573	-m_x,-m_y,m_z	-1.42000	2.67800	0.00000
5	0.90750	0.80356	0.75427	m_x,m_y,m_z	1.42000	-2.67800	0.00000
6	0.19644	0.90750	0.75427	-m_y,m_x,m_z	2.67800	1.42000	0.00000
7	0.80356	0.09250	0.75427	m_y,-m_x,m_z	-2.67800	-1.42000	0.00000
8	0.09250	0.19644	0.75427	-m_x,-m_y,m_z	-1.42000	2.67800	0.00000
(1/2,1/2,1/2) + set click here to show and hide
9	0.59250	0.69644	0.74573	m_x,m_y,m_z	1.42000	-2.67800	0.00000
10	0.30356	0.59250	0.74573	-m_y,m_x,m_z	2.67800	1.42000	0.00000
11	0.69644	0.40750	0.74573	m_y,-m_x,m_z	-2.67800	-1.42000	0.00000
12	0.40750	0.30356	0.74573	-m_x,-m_y,m_z	-1.42000	2.67800	0.00000
13	0.40750	0.30356	0.25427	m_x,m_y,m_z	1.42000	-2.67800	0.00000
14	0.69644	0.40750	0.25427	-m_y,m_x,m_z	2.67800	1.42000	0.00000
15	0.30356	0.59250	0.25427	m_y,-m_x,m_z	-2.67800	-1.42000	0.00000
16	0.59250	0.69644	0.25427	-m_x,-m_y,m_z	-1.42000	2.67800	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
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Tl2:

Atom	x	y	z
1	0.19417	0.39373	0.00000
2	0.60627	0.19417	0.00000
3	0.39373	0.80583	0.00000
4	0.80583	0.60627	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.69417	0.89373	0.50000
6	0.10627	0.69417	0.50000
7	0.89373	0.30583	0.50000
8	0.30583	0.10627	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:

Atom	x	y	z
1	0.19826	0.39053	0.35557
2	0.60947	0.19826	0.35557
3	0.39053	0.80174	0.35557
4	0.80174	0.60947	0.35557
5	0.80174	0.60947	0.64443
6	0.39053	0.80174	0.64443
7	0.60947	0.19826	0.64443
8	0.19826	0.39053	0.64443
(1/2,1/2,1/2) + set click here to show and hide
9	0.69826	0.89053	0.85557
10	0.10947	0.69826	0.85557
11	0.89053	0.30174	0.85557
12	0.30174	0.10947	0.85557
13	0.30174	0.10947	0.14443
14	0.89053	0.30174	0.14443
15	0.10947	0.69826	0.14443
16	0.69826	0.89053	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	Fe	0.09250	0.19644	0.24573	16	m_x,m_y,m_z	1.420(61)	-2.678(60)	0.0	3.03

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	3

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