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,-y,z,+1	{ 2₀₀₁ \| 0 }
3	x,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 0 1/2 1/2 }
4	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z,+1	{ m₀₀₁ \| 0 }
7	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
8	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
(1/2,0,1/2) + set click here to show and hide
9	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
10	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
11	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
12	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
13	-x+1/2,-y,-z+1/2,+1	{ -1 \| 1/2 0 1/2 }
14	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
15	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
16	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
17	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
18	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
19	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
20	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
21	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
22	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }
23	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
24	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
(0,1/2,1/2)' + set click here to show and hide
25	x,y+1/2,z+1/2,-1	{ 1' \| 0 1/2 1/2 }
26	-x,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 0 1/2 1/2 }
27	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
28	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
29	-x,-y+1/2,-z+1/2,-1	{ -1' \| 0 1/2 1/2 }
30	x,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 0 1/2 1/2 }
31	-x,y,z,-1	{ m'₁₀₀ \| 0 }
32	x,-y,z,-1	{ m'₀₁₀ \| 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,-y,z,+1	2₀₀₁
3	x,-y,-z,+1	2₁₀₀
4	-x,y,-z,+1	2₀₁₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	-x,y,z,+1	m₁₀₀
8	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	x,-y,-z,-1	2'₁₀₀
12	-x,y,-z,-1	2'₀₁₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	-x,y,z,-1	m'₁₀₀
16	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	Ni	0.00000	0.00000	0.00000	4	0,0,m_z	0.0	0.0	1.	1.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.00000	0.35390	8
F1	F	0.00000	0.00000	0.15300	8
F2	F	0.25000	0.25000	0.00000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	1.00000
(1/2,0,1/2) + set click here to show and hide
2	0.50000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	1.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	0,0,-m_z	0.00000	0.00000	-1.00000
(0,1/2,1/2)' + set click here to show and hide
4	0.00000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-1.00000

Atom	x	y	z
1	0.00000	0.00000	0.35390
2	0.00000	0.50000	0.14610
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.85390
4	0.50000	0.50000	0.64610
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.35390
6	0.50000	0.00000	0.14610
(0,1/2,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.85390
8	0.00000	0.00000	0.64610

Atom	x	y	z
1	0.00000	0.00000	0.15300
2	0.00000	0.50000	0.34700
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.65300
4	0.50000	0.50000	0.84700
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.15300
6	0.50000	0.00000	0.34700
(0,1/2,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.65300
8	0.00000	0.00000	0.84700

Atom	x	y	z
1	0.25000	0.25000	0.00000
2	0.25000	0.25000	0.50000
(1/2,0,1/2) + set click here to show and hide
3	0.75000	0.25000	0.50000
4	0.75000	0.25000	0.00000
(1/2,1/2,0)' + set click here to show and hide
5	0.75000	0.75000	0.00000
6	0.75000	0.75000	0.50000
(0,1/2,1/2)' + set click here to show and hide
7	0.25000	0.75000	0.50000
8	0.25000	0.75000	0.00000

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	0,0,m_z	0.0	0.0	1.	1.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	1.00000
(1/2,0,1/2) + set click here to show and hide
2	0.50000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	1.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	0,0,-m_z	0.00000	0.00000	-1.00000
(0,1/2,1/2)' + set click here to show and hide
4	0.00000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-1.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mX2+	1	2	primary	1

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