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+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
4	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	y,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 0 1/2 1/2 }
6	-y+1/2,x,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 0 1/2 }
7	-y+1/2,-x,z+1/2,+1	{ m₁₁₀ \| 1/2 0 1/2 }
8	y,x+1/2,z+1/2,+1	{ m_1-10 \| 0 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	{ 2₀₀₁ \| 0 }
11	-x,y,-z,+1	{ 2₀₁₀ \| 0 }
12	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
13	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
14	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
15	-y,-x+1/2,z+1/2,+1	{ m₁₁₀ \| 0 1/2 1/2 }
16	y+1/2,x,z+1/2,+1	{ m_1-10 \| 1/2 0 1/2 }
(0,1/2,1/2)' + set click here to show and hide
17	x,y+1/2,z+1/2,-1	{ 1' \| 0 1/2 1/2 }
18	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
19	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
20	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
21	y,-x,-z,-1	{ -4'⁺₀₀₁ \| 0 }
22	-y+1/2,x+1/2,-z,-1	{ -4'^-₀₀₁ \| 1/2 1/2 0 }
23	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }
24	y,x,z,-1	{ m'_1-10 \| 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+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
28	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
29	y+1/2,-x+1/2,-z,-1	{ -4'⁺₀₀₁ \| 1/2 1/2 0 }
30	-y,x,-z,-1	{ -4'^-₀₀₁ \| 0 }
31	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
32	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 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	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
5	y,-x,-z,+1	-4⁺₀₀₁
6	-y,x,-z,+1	-4^-₀₀₁
7	-y,-x,z,+1	m₁₁₀
8	y,x,z,+1	m_1-10
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	y,-x,-z,-1	-4'⁺₀₀₁
14	-y,x,-z,-1	-4'^-₀₀₁
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.25000	0.25000	0.25000	4	0,0,m_z	0.0	0.0	1.78(8)	1.78

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Bi1	Bi	0.75000	0.75000	0.75000	4
Pt1	Pt	0.00000	0.00000	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	1.78000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	1.78000
(0,1/2,1/2)' + set click here to show and hide
3	0.25000	0.75000	0.75000	0,0,-m_z	0.00000	0.00000	-1.78000
(1/2,0,1/2)' + set click here to show and hide
4	0.75000	0.25000	0.75000	0,0,-m_z	0.00000	0.00000	-1.78000

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

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.25000	0.25000	0.25000	4	0,0,m_z	0.0	0.0	1.78(8)	1.78

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	1.78000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	1.78000
(0,1/2,1/2)' + set click here to show and hide
3	0.25000	0.75000	0.75000	0,0,-m_z	0.00000	0.00000	-1.78000
(1/2,0,1/2)' + set click here to show and hide
4	0.75000	0.25000	0.75000	0,0,-m_z	0.00000	0.00000	-1.78000

label	dim. small irrep	dim. full irrep	action	number of modes
mX2	1	3	primary	1

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