MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(1/2,1/2,0) + set click here to show and hide
3	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,1/2)' + set click here to show and hide
7	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
3	x,y,z,-1	1'
4	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.83333	0.16667	0.00000	8	m_x,m_y,m_z	1.10(2)	-1.90(4)	-1.61(6)	2.72
Co1_2	Co	0.33333	0.00000	0.00000	4	m_x,0,m_z	-2.20(5)	0.0	1.61(6)	2.73
Co1_3	Co	0.83333	0.16667	0.25000	8	m_x,m_y,m_z	1.10(2)	1.90(4)	-1.61(6)	2.72
Co1_4	Co	0.33333	0.00000	0.25000	4	m_x,0,m_z	-2.20(5)	0.0	1.61(6)	2.73

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1_1	Ca	0.66666	0.00000	0.13340	4
Ca1_2	Ca	0.50000	0.83334	0.38340	8
Ca1_3	Ca	0.16667	0.16667	0.13340	8
Ca1_4	Ca	0.00000	0.00000	0.38340	4
S1_1	S	0.66666	0.00000	0.28910	4
S1_2	S	0.50000	0.83334	0.53910	8
S1_3	S	0.16667	0.16667	0.28910	8
S1_4	S	0.00000	0.00000	0.53910	4
O1_1	O	0.33333	0.00000	0.16580	4
O1_2	O	0.33333	0.00000	0.41580	4
O1_3	O	0.83333	0.16667	0.16580	8
O1_4	O	0.83333	0.16667	0.41580	8

[Show all atoms in unit cell and their moment relations]

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_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83333	0.16667	0.00000	m_x,m_y,m_z	1.10000	-1.90000	-1.61000
2	0.83333	0.83333	0.50000	-m_x,m_y,-m_z	-1.10000	-1.90000	1.61000
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.00000	m_x,m_y,m_z	1.10000	-1.90000	-1.61000
4	0.33333	0.33333	0.50000	-m_x,m_y,-m_z	-1.10000	-1.90000	1.61000
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.50000	-m_x,-m_y,-m_z	-1.10000	1.90000	1.61000
6	0.83333	0.83333	0.00000	m_x,-m_y,m_z	1.10000	1.90000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.50000	-m_x,-m_y,-m_z	-1.10000	1.90000	1.61000
8	0.33333	0.33333	0.00000	m_x,-m_y,m_z	1.10000	1.90000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.00000	m_x,0,m_z	-2.20000	0.00000	1.61000
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.00000	m_x,0,m_z	-2.20000	0.00000	1.61000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.50000	-m_x,0,-m_z	2.20000	0.00000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.50000	-m_x,0,-m_z	2.20000	0.00000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83333	0.16667	0.25000	m_x,m_y,m_z	1.10000	1.90000	-1.61000
2	0.83333	0.83333	0.75000	-m_x,m_y,-m_z	-1.10000	1.90000	1.61000
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.25000	m_x,m_y,m_z	1.10000	1.90000	-1.61000
4	0.33333	0.33333	0.75000	-m_x,m_y,-m_z	-1.10000	1.90000	1.61000
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.75000	-m_x,-m_y,-m_z	-1.10000	-1.90000	1.61000
6	0.83333	0.83333	0.25000	m_x,-m_y,m_z	1.10000	-1.90000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.75000	-m_x,-m_y,-m_z	-1.10000	-1.90000	1.61000
8	0.33333	0.33333	0.25000	m_x,-m_y,m_z	1.10000	-1.90000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.25000	m_x,0,m_z	-2.20000	0.00000	1.61000
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.25000	m_x,0,m_z	-2.20000	0.00000	1.61000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.75000	-m_x,0,-m_z	2.20000	0.00000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.75000	-m_x,0,-m_z	2.20000	0.00000	-1.61000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.66666	0.00000	0.13340
(1/2,1/2,0) + set click here to show and hide
2	0.16666	0.50000	0.13340
(0,0,1/2)' + set click here to show and hide
3	0.66666	0.00000	0.63340
(1/2,1/2,1/2)' + set click here to show and hide
4	0.16666	0.50000	0.63340

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.50000	0.83334	0.38340
2	0.50000	0.16666	0.88340
(1/2,1/2,0) + set click here to show and hide
3	0.00000	0.33334	0.38340
4	0.00000	0.66666	0.88340
(0,0,1/2)' + set click here to show and hide
5	0.50000	0.83334	0.88340
6	0.50000	0.16666	0.38340
(1/2,1/2,1/2)' + set click here to show and hide
7	0.00000	0.33334	0.88340
8	0.00000	0.66666	0.38340

Set of atoms in the unit cell related by symmetry with the atom Ca1_3:

Atom	x	y	z
1	0.16667	0.16667	0.13340
2	0.16667	0.83333	0.63340
(1/2,1/2,0) + set click here to show and hide
3	0.66667	0.66667	0.13340
4	0.66667	0.33333	0.63340
(0,0,1/2)' + set click here to show and hide
5	0.16667	0.16667	0.63340
6	0.16667	0.83333	0.13340
(1/2,1/2,1/2)' + set click here to show and hide
7	0.66667	0.66667	0.63340
8	0.66667	0.33333	0.13340

Set of atoms in the unit cell related by symmetry with the atom Ca1_4:

Atom	x	y	z
1	0.00000	0.00000	0.38340
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.38340
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.88340
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.88340

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.66666	0.00000	0.28910
(1/2,1/2,0) + set click here to show and hide
2	0.16666	0.50000	0.28910
(0,0,1/2)' + set click here to show and hide
3	0.66666	0.00000	0.78910
(1/2,1/2,1/2)' + set click here to show and hide
4	0.16666	0.50000	0.78910

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.50000	0.83334	0.53910
2	0.50000	0.16666	0.03910
(1/2,1/2,0) + set click here to show and hide
3	0.00000	0.33334	0.53910
4	0.00000	0.66666	0.03910
(0,0,1/2)' + set click here to show and hide
5	0.50000	0.83334	0.03910
6	0.50000	0.16666	0.53910
(1/2,1/2,1/2)' + set click here to show and hide
7	0.00000	0.33334	0.03910
8	0.00000	0.66666	0.53910

Set of atoms in the unit cell related by symmetry with the atom S1_3:

Atom	x	y	z
1	0.16667	0.16667	0.28910
2	0.16667	0.83333	0.78910
(1/2,1/2,0) + set click here to show and hide
3	0.66667	0.66667	0.28910
4	0.66667	0.33333	0.78910
(0,0,1/2)' + set click here to show and hide
5	0.16667	0.16667	0.78910
6	0.16667	0.83333	0.28910
(1/2,1/2,1/2)' + set click here to show and hide
7	0.66667	0.66667	0.78910
8	0.66667	0.33333	0.28910

Set of atoms in the unit cell related by symmetry with the atom S1_4:

Atom	x	y	z
1	0.00000	0.00000	0.53910
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.53910
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.03910
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.03910

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.33333	0.00000	0.16580
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.16580
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.66580
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.66580

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.33333	0.00000	0.41580
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.41580
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.91580
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.91580

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.83333	0.16667	0.16580
2	0.83333	0.83333	0.66580
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.16580
4	0.33333	0.33333	0.66580
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.66580
6	0.83333	0.83333	0.16580
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.66580
8	0.33333	0.33333	0.16580

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.83333	0.16667	0.41580
2	0.83333	0.83333	0.91580
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.41580
4	0.33333	0.33333	0.91580
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.91580
6	0.83333	0.83333	0.41580
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.91580
8	0.33333	0.33333	0.41580

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.83333	0.16667	0.00000	8	m_x,m_y,m_z	1.10(2)	-1.90(4)	-1.61(6)	2.72
Co1_2	Co	0.33333	0.00000	0.00000	4	m_x,0,m_z	-2.20(5)	0.0	1.61(6)	2.73
Co1_3	Co	0.83333	0.16667	0.25000	8	m_x,m_y,m_z	1.10(2)	1.90(4)	-1.61(6)	2.72
Co1_4	Co	0.33333	0.00000	0.25000	4	m_x,0,m_z	-2.20(5)	0.0	1.61(6)	2.73

[Show all magnetic atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83333	0.16667	0.00000	m_x,m_y,m_z	1.10000	-1.90000	-1.61000
2	0.83333	0.83333	0.50000	-m_x,m_y,-m_z	-1.10000	-1.90000	1.61000
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.00000	m_x,m_y,m_z	1.10000	-1.90000	-1.61000
4	0.33333	0.33333	0.50000	-m_x,m_y,-m_z	-1.10000	-1.90000	1.61000
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.50000	-m_x,-m_y,-m_z	-1.10000	1.90000	1.61000
6	0.83333	0.83333	0.00000	m_x,-m_y,m_z	1.10000	1.90000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.50000	-m_x,-m_y,-m_z	-1.10000	1.90000	1.61000
8	0.33333	0.33333	0.00000	m_x,-m_y,m_z	1.10000	1.90000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.00000	m_x,0,m_z	-2.20000	0.00000	1.61000
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.00000	m_x,0,m_z	-2.20000	0.00000	1.61000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.50000	-m_x,0,-m_z	2.20000	0.00000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.50000	-m_x,0,-m_z	2.20000	0.00000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83333	0.16667	0.25000	m_x,m_y,m_z	1.10000	1.90000	-1.61000
2	0.83333	0.83333	0.75000	-m_x,m_y,-m_z	-1.10000	1.90000	1.61000
(1/2,1/2,0) + set click here to show and hide
3	0.33333	0.66667	0.25000	m_x,m_y,m_z	1.10000	1.90000	-1.61000
4	0.33333	0.33333	0.75000	-m_x,m_y,-m_z	-1.10000	1.90000	1.61000
(0,0,1/2)' + set click here to show and hide
5	0.83333	0.16667	0.75000	-m_x,-m_y,-m_z	-1.10000	-1.90000	1.61000
6	0.83333	0.83333	0.25000	m_x,-m_y,m_z	1.10000	-1.90000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.33333	0.66667	0.75000	-m_x,-m_y,-m_z	-1.10000	-1.90000	1.61000
8	0.33333	0.33333	0.25000	m_x,-m_y,m_z	1.10000	-1.90000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.25000	m_x,0,m_z	-2.20000	0.00000	1.61000
(1/2,1/2,0) + set click here to show and hide
2	0.83333	0.50000	0.25000	m_x,0,m_z	-2.20000	0.00000	1.61000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.00000	0.75000	-m_x,0,-m_z	2.20000	0.00000	-1.61000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.83333	0.50000	0.75000	-m_x,0,-m_z	2.20000	0.00000	-1.61000

[Hide]

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mH3	4	2	special	primary	4
mH1H2	4	2	special	secondary?	2	yes
mA2A3	2	2	general	secondary	2	yes
mA5A6	4	4	special	secondary	2	no

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

CaCoSO (#1.595)