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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
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5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
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5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.00000	0.07760	0.25000	4	m_x,0,m_z	1.	0.0	0.0	1.00
Ni1_2	Ni	0.50000	0.17240	0.75000	4	m_x,0,m_z	1.	0.0	0.0	1.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1_1	Nb	0.15870	0.15980	0.74860	8
Nb1_2	Nb	0.34130	0.09020	0.24860	8
O1_1	O	0.09320	0.19230	0.41900	8
O1_2	O	0.40680	0.05770	0.91900	8
O2_1	O	0.08620	0.05820	0.92010	8
O2_2	O	0.41380	0.19180	0.42010	8
O3_1	O	0.25940	0.05545	0.58860	8
O3_2	O	0.24060	0.19455	0.08860	8

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_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.07760	0.25000	m_x,0,m_z	1.00000	0.00000	0.00000
2	0.00000	0.42240	0.75000	m_x,0,m_z	1.00000	0.00000	0.00000
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3	0.00000	0.57760	0.25000	-m_x,0,-m_z	-1.00000	0.00000	0.00000
4	0.00000	0.92240	0.75000	-m_x,0,-m_z	-1.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.17240	0.75000	m_x,0,m_z	1.00000	0.00000	0.00000
2	0.50000	0.32760	0.25000	m_x,0,m_z	1.00000	0.00000	0.00000
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3	0.50000	0.67240	0.75000	-m_x,0,-m_z	-1.00000	0.00000	0.00000
4	0.50000	0.82760	0.25000	-m_x,0,-m_z	-1.00000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Nb1_1:

Atom	x	y	z
1	0.15870	0.15980	0.74860
2	0.84130	0.65980	0.75140
3	0.84130	0.34020	0.25140
4	0.15870	0.84020	0.24860
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5	0.15870	0.65980	0.74860
6	0.84130	0.15980	0.75140
7	0.84130	0.84020	0.25140
8	0.15870	0.34020	0.24860

Set of atoms in the unit cell related by symmetry with the atom Nb1_2:

Atom	x	y	z
1	0.34130	0.09020	0.24860
2	0.65870	0.59020	0.25140
3	0.65870	0.40980	0.75140
4	0.34130	0.90980	0.74860
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5	0.34130	0.59020	0.24860
6	0.65870	0.09020	0.25140
7	0.65870	0.90980	0.75140
8	0.34130	0.40980	0.74860

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

Atom	x	y	z
1	0.09320	0.19230	0.41900
2	0.90680	0.69230	0.08100
3	0.90680	0.30770	0.58100
4	0.09320	0.80770	0.91900
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5	0.09320	0.69230	0.41900
6	0.90680	0.19230	0.08100
7	0.90680	0.80770	0.58100
8	0.09320	0.30770	0.91900

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

Atom	x	y	z
1	0.40680	0.05770	0.91900
2	0.59320	0.55770	0.58100
3	0.59320	0.44230	0.08100
4	0.40680	0.94230	0.41900
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5	0.40680	0.55770	0.91900
6	0.59320	0.05770	0.58100
7	0.59320	0.94230	0.08100
8	0.40680	0.44230	0.41900

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.08620	0.05820	0.92010
2	0.91380	0.55820	0.57990
3	0.91380	0.44180	0.07990
4	0.08620	0.94180	0.42010
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5	0.08620	0.55820	0.92010
6	0.91380	0.05820	0.57990
7	0.91380	0.94180	0.07990
8	0.08620	0.44180	0.42010

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.41380	0.19180	0.42010
2	0.58620	0.69180	0.07990
3	0.58620	0.30820	0.57990
4	0.41380	0.80820	0.92010
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5	0.41380	0.69180	0.42010
6	0.58620	0.19180	0.07990
7	0.58620	0.80820	0.57990
8	0.41380	0.30820	0.92010

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.25940	0.05545	0.58860
2	0.74060	0.55545	0.91140
3	0.74060	0.44455	0.41140
4	0.25940	0.94455	0.08860
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5	0.25940	0.55545	0.58860
6	0.74060	0.05545	0.91140
7	0.74060	0.94455	0.41140
8	0.25940	0.44455	0.08860

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.24060	0.19455	0.08860
2	0.75940	0.69455	0.41140
3	0.75940	0.30545	0.91140
4	0.24060	0.80545	0.58860
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5	0.24060	0.69455	0.08860
6	0.75940	0.19455	0.41140
7	0.75940	0.80545	0.91140
8	0.24060	0.30545	0.58860

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.00000	0.07760	0.25000	4	m_x,0,m_z	1.	0.0	0.0	1.00
Ni1_2	Ni	0.50000	0.17240	0.75000	4	m_x,0,m_z	1.	0.0	0.0	1.00

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mY2	2	2	special	primary	2

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