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	{ -1 \| 0 }
(1/3,1/3,1/3) + set click here to show and hide
3	x+1/3,y+1/3,z+1/3,+1	{ 1 \| 1/3 1/3 1/3 }
4	-x+1/3,-y+1/3,-z+1/3,+1	{ -1 \| 1/3 1/3 1/3 }
(2/3,2/3,2/3) + set click here to show and hide
5	x+2/3,y+2/3,z+2/3,+1	{ 1 \| 2/3 2/3 2/3 }
6	-x+2/3,-y+2/3,-z+2/3,+1	{ -1 \| 2/3 2/3 2/3 }
(5/6,1/3,1/3)' + set click here to show and hide
7	x+5/6,y+1/3,z+1/3,-1	{ 1' \| 5/6 1/3 1/3 }
8	-x+5/6,-y+1/3,-z+1/3,-1	{ -1' \| 5/6 1/3 1/3 }
(1/6,2/3,2/3)' + set click here to show and hide
9	x+1/6,y+2/3,z+2/3,-1	{ 1' \| 1/6 2/3 2/3 }
10	-x+1/6,-y+2/3,-z+2/3,-1	{ -1' \| 1/6 2/3 2/3 }
(1/2,0,0)' + set click here to show and hide
11	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
12	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }

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

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.16512	12	m_x,m_y,m_z	0.0	-1.72(7)	0.0	1.72

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.00000	0.28933	12
As1	As	0.00000	0.00000	0.56040	12
O1_1	O	0.00235	0.34392	0.12465	12
O1_2	O	0.82804	0.66079	0.12465	12
O1_3	O	0.16961	0.99529	0.12465	12
O2	O	0.00000	0.00000	0.61853	12

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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16512	m_x,m_y,m_z	0.00000	-1.72000	0.00000
2	0.00000	0.00000	0.83488	m_x,m_y,m_z	0.00000	-1.72000	0.00000
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.49845	m_x,m_y,m_z	0.00000	-1.72000	0.00000
4	0.33333	0.33333	0.16821	m_x,m_y,m_z	0.00000	-1.72000	0.00000
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.83179	m_x,m_y,m_z	0.00000	-1.72000	0.00000
6	0.66667	0.66667	0.50155	m_x,m_y,m_z	0.00000	-1.72000	0.00000
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.49845	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000
8	0.83333	0.33333	0.16821	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.83179	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000
10	0.16667	0.66667	0.50155	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.16512	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000
12	0.50000	0.00000	0.83488	-m_x,-m_y,-m_z	0.00000	1.72000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom K1:

Atom	x	y	z
1	0.00000	0.00000	0.28933
2	0.00000	0.00000	0.71067
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.62266
4	0.33333	0.33333	0.04400
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.95600
6	0.66667	0.66667	0.37734
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.62266
8	0.83333	0.33333	0.04400
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.95600
10	0.16667	0.66667	0.37734
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.28933
12	0.50000	0.00000	0.71067

Set of atoms in the unit cell related by symmetry with the atom As1:

Atom	x	y	z
1	0.00000	0.00000	0.56040
2	0.00000	0.00000	0.43960
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.89373
4	0.33333	0.33333	0.77293
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.22707
6	0.66667	0.66667	0.10627
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.89373
8	0.83333	0.33333	0.77293
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.22707
10	0.16667	0.66667	0.10627
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.56040
12	0.50000	0.00000	0.43960

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

Atom	x	y	z
1	0.00235	0.34392	0.12465
2	0.99765	0.65608	0.87535
(1/3,1/3,1/3) + set click here to show and hide
3	0.33568	0.67725	0.45798
4	0.33098	0.98941	0.20868
(2/3,2/3,2/3) + set click here to show and hide
5	0.66902	0.01059	0.79132
6	0.66432	0.32275	0.54202
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83568	0.67725	0.45798
8	0.83098	0.98941	0.20868
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16902	0.01059	0.79132
10	0.16432	0.32275	0.54202
(1/2,0,0)' + set click here to show and hide
11	0.50235	0.34392	0.12465
12	0.49765	0.65608	0.87535

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

Atom	x	y	z
1	0.82804	0.66079	0.12465
2	0.17196	0.33921	0.87535
(1/3,1/3,1/3) + set click here to show and hide
3	0.16137	0.99412	0.45798
4	0.50529	0.67254	0.20868
(2/3,2/3,2/3) + set click here to show and hide
5	0.49471	0.32746	0.79132
6	0.83863	0.00588	0.54202
(5/6,1/3,1/3)' + set click here to show and hide
7	0.66137	0.99412	0.45798
8	0.00529	0.67254	0.20868
(1/6,2/3,2/3)' + set click here to show and hide
9	0.99471	0.32746	0.79132
10	0.33863	0.00588	0.54202
(1/2,0,0)' + set click here to show and hide
11	0.32804	0.66079	0.12465
12	0.67196	0.33921	0.87535

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

Atom	x	y	z
1	0.16961	0.99529	0.12465
2	0.83039	0.00471	0.87535
(1/3,1/3,1/3) + set click here to show and hide
3	0.50294	0.32862	0.45798
4	0.16372	0.33804	0.20868
(2/3,2/3,2/3) + set click here to show and hide
5	0.83628	0.66196	0.79132
6	0.49706	0.67138	0.54202
(5/6,1/3,1/3)' + set click here to show and hide
7	0.00294	0.32862	0.45798
8	0.66372	0.33804	0.20868
(1/6,2/3,2/3)' + set click here to show and hide
9	0.33628	0.66196	0.79132
10	0.99706	0.67138	0.54202
(1/2,0,0)' + set click here to show and hide
11	0.66961	0.99529	0.12465
12	0.33039	0.00471	0.87535

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

Atom	x	y	z
1	0.00000	0.00000	0.61853
2	0.00000	0.00000	0.38147
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.95186
4	0.33333	0.33333	0.71480
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.28520
6	0.66667	0.66667	0.04814
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.95186
8	0.83333	0.33333	0.71480
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.28520
10	0.16667	0.66667	0.04814
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.61853
12	0.50000	0.00000	0.38147

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.16512	12	m_x,m_y,m_z	0.0	-1.72(7)	0.0	1.72

label	dim. small irrep	dim. full irrep	action	number of modes
mF1+	1	3	primary	3

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