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+1/2,2x-y,-z+1/2,+1	{ 2₁₁₀ \| 1/2 0 1/2 }
3	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
4	-x,-2x+y,-z,+1	{ 2₀₁₀ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,-2x+y,z+1/2,+1	{ m₁₁₀ \| 1/2 0 1/2 }
7	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
8	x,2x-y,z,+1	{ m₀₁₀ \| 0 }
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9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	x,2x-y,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
11	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
12	-x+1/2,-2x+y,-z,-1	{ 2'₀₁₀ \| 1/2 0 0 }
13	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
14	-x,-2x+y,z+1/2,-1	{ m'₁₁₀ \| 0 0 1/2 }
15	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
16	x+1/2,2x-y,z,-1	{ m'₀₁₀ \| 1/2 0 0 }

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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,2x-y,-z,+1	2₁₁₀
3	-x,-y,z,+1	2₀₀₁
4	-x,-2x+y,-z,+1	2₀₁₀
5	-x,-y,-z,+1	-1
6	-x,-2x+y,z,+1	m₁₁₀
7	x,y,-z,+1	m₀₀₁
8	x,2x-y,z,+1	m₀₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,2x-y,-z,-1	2'₁₁₀
11	-x,-y,z,-1	2'₀₀₁
12	-x,-2x+y,-z,-1	2'₀₁₀
13	-x,-y,-z,-1	-1'
14	-x,-2x+y,z,-1	m'₁₁₀
15	x,y,-z,-1	m'₀₀₁
16	x,2x-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	Ni	0.00000	0.00000	0.00000	4	0,m_y,0	0.0	2.25	0.0	2.25

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cs1	Cs	0.16667	0.66667	0.75000	4
F1_1	F	0.07155	0.28620	0.25000	8
F1_2	F	0.85690	0.85690	0.25000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	2.25000	0.00000
2	0.50000	0.00000	0.50000	0,-m_y,0	0.00000	-2.25000	0.00000
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3	0.50000	0.00000	0.00000	0,-m_y,0	0.00000	-2.25000	0.00000
4	0.00000	0.00000	0.50000	0,m_y,0	0.00000	2.25000	0.00000

Atom	x	y	z
1	0.16667	0.66667	0.75000
2	0.33333	0.33333	0.25000
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3	0.66667	0.66667	0.75000
4	0.83333	0.33333	0.25000

Atom	x	y	z
1	0.07155	0.28620	0.25000
2	0.57155	0.85690	0.25000
3	0.42845	0.71380	0.75000
4	0.92845	0.14310	0.75000
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5	0.57155	0.28620	0.25000
6	0.07155	0.85690	0.25000
7	0.92845	0.71380	0.75000
8	0.42845	0.14310	0.75000

Atom	x	y	z
1	0.85690	0.85690	0.25000
2	0.64310	0.14310	0.75000
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3	0.35690	0.85690	0.25000
4	0.14310	0.14310	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,0	0.0	2.25	0.0	2.25

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	2.25000	0.00000
2	0.50000	0.00000	0.50000	0,-m_y,0	0.00000	-2.25000	0.00000
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3	0.50000	0.00000	0.00000	0,-m_y,0	0.00000	-2.25000	0.00000
4	0.00000	0.00000	0.50000	0,m_y,0	0.00000	2.25000	0.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mM3+	1	3	primary	1

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