MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

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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+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
4	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
7	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
8	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
(1/2,1/2,0)' + set click here to show and hide
9	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
10	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
11	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
12	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
13	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
14	-x,y,z,-1	{ m'₁₀₀ \| 0 }
15	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
16	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

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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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

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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	Ni	0.00000	0.00000	0.00000	4	0,m_y,m_z	0.0	2.1(1)	0.0	2.10

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1	S	0.00000	0.35000	0.25000	4
O1	O	0.00000	0.25000	0.02000	8
O2	O	0.25000	0.47200	0.25000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	2.10000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	2.10000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	0,-m_y,-m_z	0.00000	-2.10000	0.00000
4	0.50000	0.50000	0.50000	0,-m_y,m_z	0.00000	-2.10000	0.00000

Atom	x	y	z
1	0.00000	0.35000	0.25000
2	0.50000	0.15000	0.75000
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3	0.50000	0.85000	0.25000
4	0.00000	0.65000	0.75000

Atom	x	y	z
1	0.00000	0.25000	0.02000
2	0.50000	0.25000	0.98000
3	0.00000	0.25000	0.48000
4	0.50000	0.25000	0.52000
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5	0.50000	0.75000	0.02000
6	0.00000	0.75000	0.98000
7	0.50000	0.75000	0.48000
8	0.00000	0.75000	0.52000

Atom	x	y	z
1	0.25000	0.47200	0.25000
2	0.75000	0.02800	0.75000
3	0.75000	0.47200	0.25000
4	0.25000	0.02800	0.75000
(1/2,1/2,0)' + set click here to show and hide
5	0.75000	0.97200	0.25000
6	0.25000	0.52800	0.75000
7	0.25000	0.97200	0.25000
8	0.75000	0.52800	0.75000

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.00000	4	0,m_y,m_z	0.0	2.1(1)	0.0	2.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	2.10000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	2.10000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	0,-m_y,-m_z	0.00000	-2.10000	0.00000
4	0.50000	0.50000	0.50000	0,-m_y,m_z	0.00000	-2.10000	0.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mY4+	1	1	primary	2

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