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	{ m'₀₀₁ \| 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	{ m'₀₀₁ \| 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	0.09220	0.19627	0.24668	16	m_x,m_y,m_z	0.0	0.0	3.141(28)	3.14

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Tl1	Tl	0.00000	0.00000	0.00000	2
Tl2	Tl	0.19373	0.39406	0.00000	8
Se1	Se	0.00000	0.00000	0.36504	4
Se2	Se	0.19864	0.39073	0.35489	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	0.09220	0.19627	0.24668	m_x,m_y,m_z	0.00000	0.00000	3.14100
2	0.80373	0.09220	0.24668	-m_y,m_x,m_z	0.00000	0.00000	3.14100
3	0.19627	0.90780	0.24668	m_y,-m_x,m_z	0.00000	0.00000	3.14100
4	0.90780	0.80373	0.24668	-m_x,-m_y,m_z	0.00000	0.00000	3.14100
5	0.90780	0.80373	0.75332	-m_x,-m_y,-m_z	0.00000	0.00000	-3.14100
6	0.19627	0.90780	0.75332	m_y,-m_x,-m_z	0.00000	0.00000	-3.14100
7	0.80373	0.09220	0.75332	-m_y,m_x,-m_z	0.00000	0.00000	-3.14100
8	0.09220	0.19627	0.75332	m_x,m_y,-m_z	0.00000	0.00000	-3.14100
(1/2,1/2,1/2) + set click here to show and hide
9	0.59220	0.69627	0.74668	m_x,m_y,m_z	0.00000	0.00000	3.14100
10	0.30373	0.59220	0.74668	-m_y,m_x,m_z	0.00000	0.00000	3.14100
11	0.69627	0.40780	0.74668	m_y,-m_x,m_z	0.00000	0.00000	3.14100
12	0.40780	0.30373	0.74668	-m_x,-m_y,m_z	0.00000	0.00000	3.14100
13	0.40780	0.30373	0.25332	-m_x,-m_y,-m_z	0.00000	0.00000	-3.14100
14	0.69627	0.40780	0.25332	m_y,-m_x,-m_z	0.00000	0.00000	-3.14100
15	0.30373	0.59220	0.25332	-m_y,m_x,-m_z	0.00000	0.00000	-3.14100
16	0.59220	0.69627	0.25332	m_x,m_y,-m_z	0.00000	0.00000	-3.14100

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	0.19373	0.39406	0.00000
2	0.60594	0.19373	0.00000
3	0.39406	0.80627	0.00000
4	0.80627	0.60594	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.69373	0.89406	0.50000
6	0.10594	0.69373	0.50000
7	0.89406	0.30627	0.50000
8	0.30627	0.10594	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	0.36504
2	0.00000	0.00000	0.63496
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.86504
4	0.50000	0.50000	0.13496

Set of atoms in the unit cell related by symmetry with the atom Se2:

Atom	x	y	z
1	0.19864	0.39073	0.35489
2	0.60927	0.19864	0.35489
3	0.39073	0.80136	0.35489
4	0.80136	0.60927	0.35489
5	0.80136	0.60927	0.64511
6	0.39073	0.80136	0.64511
7	0.60927	0.19864	0.64511
8	0.19864	0.39073	0.64511
(1/2,1/2,1/2) + set click here to show and hide
9	0.69864	0.89073	0.85489
10	0.10927	0.69864	0.85489
11	0.89073	0.30136	0.85489
12	0.30136	0.10927	0.85489
13	0.30136	0.10927	0.14511
14	0.89073	0.30136	0.14511
15	0.10927	0.69864	0.14511
16	0.69864	0.89073	0.14511

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.09220	0.19627	0.24668	16	m_x,m_y,m_z	0.0	0.0	3.141(28)	3.14

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