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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,0,0	0.48	0.0	0.0	0.48

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Pr1	Pr	0.00000	0.00000	0.35170	8
O1	O	0.25000	0.25000	0.00000	8
O2	O	0.25000	0.25000	0.25000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	0.48000	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.50000	m_x,0,0	0.48000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,0,0	-0.48000	0.00000	0.00000
(1/2,0,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.50000	-m_x,0,0	-0.48000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.35170
2	0.50000	0.00000	0.14830
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.85170
4	0.50000	0.50000	0.64830
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.35170
6	0.00000	0.50000	0.14830
(1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.00000	0.85170
8	0.00000	0.00000	0.64830

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

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,0,0	0.48	0.0	0.0	0.48

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	0.48000	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.50000	m_x,0,0	0.48000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,0,0	-0.48000	0.00000	0.00000
(1/2,0,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.50000	-m_x,0,0	-0.48000	0.00000	0.00000

label	dim. small irrep	dim. full irrep	action	number of modes
mX4+	1	2	primary	1

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