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+1/2,-y,-z,+1	{ -1 \| 1/2 0 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+5/6,-y+1/3,-z+1/3,+1	{ -1 \| 5/6 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+1/6,-y+2/3,-z+2/3,+1	{ -1 \| 1/6 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+1/3,-y+1/3,-z+1/3,-1	{ -1' \| 1/3 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+2/3,-y+2/3,-z+2/3,-1	{ -1' \| 2/3 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,-y,-z,-1	{ -1' \| 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	0.16520	12	m_x,m_y,m_z	-0.2(1)	1.6(1)	0.7(1)	1.85

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.00000	0.28930	12
As1	As	0.00000	0.00000	0.55990	12
O1_1	O	0.00300	0.34540	0.12490	12
O1_2	O	0.82730	0.66060	0.12490	12
O1_3	O	0.16970	0.99400	0.12490	12
O2	O	0.00000	0.00000	0.61830	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	0.16520	m_x,m_y,m_z	-0.20000	1.60000	0.70000
2	0.50000	0.00000	0.83480	m_x,m_y,m_z	-0.20000	1.60000	0.70000
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.49853	m_x,m_y,m_z	-0.20000	1.60000	0.70000
4	0.83333	0.33333	0.16813	m_x,m_y,m_z	-0.20000	1.60000	0.70000
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.83187	m_x,m_y,m_z	-0.20000	1.60000	0.70000
6	0.16667	0.66667	0.50147	m_x,m_y,m_z	-0.20000	1.60000	0.70000
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.49853	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000
8	0.33333	0.33333	0.16813	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.83187	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000
10	0.66667	0.66667	0.50147	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.16520	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000
12	0.00000	0.00000	0.83480	-m_x,-m_y,-m_z	0.20000	-1.60000	-0.70000

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	0.28930
2	0.50000	0.00000	0.71070
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.62263
4	0.83333	0.33333	0.04403
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.95597
6	0.16667	0.66667	0.37737
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.62263
8	0.33333	0.33333	0.04403
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.95597
10	0.66667	0.66667	0.37737
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.28930
12	0.00000	0.00000	0.71070

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

Atom	x	y	z
1	0.00000	0.00000	0.55990
2	0.50000	0.00000	0.44010
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.89323
4	0.83333	0.33333	0.77343
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.22657
6	0.16667	0.66667	0.10677
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.89323
8	0.33333	0.33333	0.77343
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.22657
10	0.66667	0.66667	0.10677
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.55990
12	0.00000	0.00000	0.44010

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

Atom	x	y	z
1	0.00300	0.34540	0.12490
2	0.49700	0.65460	0.87510
(1/3,1/3,1/3) + set click here to show and hide
3	0.33633	0.67873	0.45823
4	0.83033	0.98793	0.20843
(2/3,2/3,2/3) + set click here to show and hide
5	0.66967	0.01207	0.79157
6	0.16367	0.32127	0.54177
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83633	0.67873	0.45823
8	0.33033	0.98793	0.20843
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16967	0.01207	0.79157
10	0.66367	0.32127	0.54177
(1/2,0,0)' + set click here to show and hide
11	0.50300	0.34540	0.12490
12	0.99700	0.65460	0.87510

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

Atom	x	y	z
1	0.82730	0.66060	0.12490
2	0.67270	0.33940	0.87510
(1/3,1/3,1/3) + set click here to show and hide
3	0.16063	0.99393	0.45823
4	0.00603	0.67273	0.20843
(2/3,2/3,2/3) + set click here to show and hide
5	0.49397	0.32727	0.79157
6	0.33937	0.00607	0.54177
(5/6,1/3,1/3)' + set click here to show and hide
7	0.66063	0.99393	0.45823
8	0.50603	0.67273	0.20843
(1/6,2/3,2/3)' + set click here to show and hide
9	0.99397	0.32727	0.79157
10	0.83937	0.00607	0.54177
(1/2,0,0)' + set click here to show and hide
11	0.32730	0.66060	0.12490
12	0.17270	0.33940	0.87510

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

Atom	x	y	z
1	0.16970	0.99400	0.12490
2	0.33030	0.00600	0.87510
(1/3,1/3,1/3) + set click here to show and hide
3	0.50303	0.32733	0.45823
4	0.66363	0.33933	0.20843
(2/3,2/3,2/3) + set click here to show and hide
5	0.83637	0.66067	0.79157
6	0.99697	0.67267	0.54177
(5/6,1/3,1/3)' + set click here to show and hide
7	0.00303	0.32733	0.45823
8	0.16363	0.33933	0.20843
(1/6,2/3,2/3)' + set click here to show and hide
9	0.33637	0.66067	0.79157
10	0.49697	0.67267	0.54177
(1/2,0,0)' + set click here to show and hide
11	0.66970	0.99400	0.12490
12	0.83030	0.00600	0.87510

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

Atom	x	y	z
1	0.00000	0.00000	0.61830
2	0.50000	0.00000	0.38170
(1/3,1/3,1/3) + set click here to show and hide
3	0.33333	0.33333	0.95163
4	0.83333	0.33333	0.71503
(2/3,2/3,2/3) + set click here to show and hide
5	0.66667	0.66667	0.28497
6	0.16667	0.66667	0.04837
(5/6,1/3,1/3)' + set click here to show and hide
7	0.83333	0.33333	0.95163
8	0.33333	0.33333	0.71503
(1/6,2/3,2/3)' + set click here to show and hide
9	0.16667	0.66667	0.28497
10	0.66667	0.66667	0.04837
(1/2,0,0)' + set click here to show and hide
11	0.50000	0.00000	0.61830
12	0.00000	0.00000	0.38170

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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	0.16520	12	m_x,m_y,m_z	-0.2(1)	1.6(1)	0.7(1)	1.85

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