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	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
3	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
4	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	-x,y,-z,+1	{ 2₀₁₀ \| 0 }
6	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
7	y,x,-z,+1	{ 2₁₁₀ \| 0 }
8	-y,-x,-z,+1	{ 2_1-10 \| 0 }
9	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
10	y+1/2,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 1/2 1/2 }
11	-y+1/2,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 1/2 1/2 }
12	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
13	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
14	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
15	-y+1/2,-x+1/2,z+1/2,+1	{ m₁₁₀ \| 1/2 1/2 1/2 }
16	y+1/2,x+1/2,z+1/2,+1	{ m_1-10 \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
17	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
18	-y+1/2,x+1/2,z+1/2,-1	{ 4'⁺₀₀₁ \| 1/2 1/2 1/2 }
19	y+1/2,-x+1/2,z+1/2,-1	{ 4'^-₀₀₁ \| 1/2 1/2 1/2 }
20	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
21	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
22	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
23	y+1/2,x+1/2,-z+1/2,-1	{ 2'₁₁₀ \| 1/2 1/2 1/2 }
24	-y+1/2,-x+1/2,-z+1/2,-1	{ 2'_1-10 \| 1/2 1/2 1/2 }
25	-x,-y,-z,-1	{ -1' \| 0 }
26	y,-x,-z,-1	{ -4'⁺₀₀₁ \| 0 }
27	-y,x,-z,-1	{ -4'^-₀₀₁ \| 0 }
28	-x,y,z,-1	{ m'₁₀₀ \| 0 }
29	x,-y,z,-1	{ m'₀₁₀ \| 0 }
30	x,y,-z,-1	{ m'₀₀₁ \| 0 }
31	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
32	y,x,z,-1	{ m'_1-10 \| 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	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,y,-z,+1	2₀₁₀
6	-x,-y,z,+1	2₀₀₁
7	y,x,-z,+1	2₁₁₀
8	-y,-x,-z,+1	2_1-10
9	-x,-y,-z,+1	-1
10	y,-x,-z,+1	-4⁺₀₀₁
11	-y,x,-z,+1	-4^-₀₀₁
12	-x,y,z,+1	m₁₀₀
13	x,-y,z,+1	m₀₁₀
14	x,y,-z,+1	m₀₀₁
15	-y,-x,z,+1	m₁₁₀
16	y,x,z,+1	m_1-10
1' + set click here to show and hide
17	x,y,z,-1	1'
18	-y,x,z,-1	4'⁺₀₀₁
19	y,-x,z,-1	4'^-₀₀₁
20	x,-y,-z,-1	2'₁₀₀
21	-x,y,-z,-1	2'₀₁₀
22	-x,-y,z,-1	2'₀₀₁
23	y,x,-z,-1	2'₁₁₀
24	-y,-x,-z,-1	2'_1-10
25	-x,-y,-z,-1	-1'
26	y,-x,-z,-1	-4'⁺₀₀₁
27	-y,x,-z,-1	-4'^-₀₀₁
28	-x,y,z,-1	m'₁₀₀
29	x,-y,z,-1	m'₀₁₀
30	x,y,-z,-1	m'₀₀₁
31	-y,-x,z,-1	m'₁₁₀
32	y,x,z,-1	m'_1-10

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.00000	0.00000	0.330(2)	1.	4	0,0,m_z	0.0	0.0	2.73(2)	2.73

Non-magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity
Sc1	Sc	0.50000	0.00000	0.92	4
Si1	Si	0.00000	0.130(3)	1.	4
C1	C	0.00000	0.50000	0.48	2
H1	H	0.50000	0.25000	0.21	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33000	0,0,m_z	0.00000	0.00000	2.73000
2	0.00000	0.00000	0.67000	0,0,-m_z	0.00000	0.00000	-2.73000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.83000	0,0,-m_z	0.00000	0.00000	-2.73000
4	0.50000	0.50000	0.17000	0,0,m_z	0.00000	0.00000	2.73000

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

Atom	x	y	z
1	0.00000	0.00000	0.13000
2	0.00000	0.00000	0.87000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.63000
4	0.50000	0.50000	0.37000

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

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.00000	0.00000	0.330(2)	4	0,0,m_z	0.0	0.0	2.73(2)	2.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33000	0,0,m_z	0.00000	0.00000	2.73000
2	0.00000	0.00000	0.67000	0,0,-m_z	0.00000	0.00000	-2.73000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.83000	0,0,-m_z	0.00000	0.00000	-2.73000
4	0.50000	0.50000	0.17000	0,0,m_z	0.00000	0.00000	2.73000

label	dim. small irrep	dim. full irrep	action	number of modes
mM1-	1	1	primary	1

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