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):

a	b	c
1	0	0	a_p
0	1	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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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+1/2,-z+1/2,+1	{ 2₁₀₀ \| 0 1/2 1/2 }
3	-x+1/2,y,-z+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
6	y,-z+1/2,-x+1/2,+1	{ 3^-_-1-11 \| 0 1/2 1/2 }
7	-y+1/2,z,-x+1/2,+1	{ 3^-_1-1-1 \| 1/2 0 1/2 }
8	-y+1/2,-z+1/2,x,+1	{ 3^-_-11-1 \| 1/2 1/2 0 }
9	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
10	z,-x+1/2,-y+1/2,+1	{ 3⁺_-11-1 \| 0 1/2 1/2 }
11	-z+1/2,x,-y+1/2,+1	{ 3⁺_-1-11 \| 1/2 0 1/2 }
12	-z+1/2,-x+1/2,y,+1	{ 3⁺_1-1-1 \| 1/2 1/2 0 }
13	-x,-y,-z,+1	{ -1 \| 0 }
14	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
15	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
16	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
17	-y,-z,-x,+1	{ -3^-₁₁₁ \| 0 }
18	-y,z+1/2,x+1/2,+1	{ -3^-_-1-11 \| 0 1/2 1/2 }
19	y+1/2,-z,x+1/2,+1	{ -3^-_1-1-1 \| 1/2 0 1/2 }
20	y+1/2,z+1/2,-x,+1	{ -3^-_-11-1 \| 1/2 1/2 0 }
21	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
22	-z,x+1/2,y+1/2,+1	{ -3⁺_-11-1 \| 0 1/2 1/2 }
23	z+1/2,-x,y+1/2,+1	{ -3⁺_-1-11 \| 1/2 0 1/2 }
24	z+1/2,x+1/2,-y,+1	{ -3⁺_1-1-1 \| 1/2 1/2 0 }
25	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
26	-y,x+1/2,z+1/2,-1	{ 4'⁺₀₀₁ \| 0 1/2 1/2 }
27	y+1/2,-x,z+1/2,-1	{ 4'^-₀₀₁ \| 1/2 0 1/2 }
28	y+1/2,x+1/2,-z,-1	{ 2'₁₁₀ \| 1/2 1/2 0 }
29	-x,-z,-y,-1	{ 2'_01-1 \| 0 }
30	-x,z+1/2,y+1/2,-1	{ 2'₀₁₁ \| 0 1/2 1/2 }
31	x+1/2,-z,y+1/2,-1	{ 4'⁺₁₀₀ \| 1/2 0 1/2 }
32	x+1/2,z+1/2,-y,-1	{ 4'^-₁₀₀ \| 1/2 1/2 0 }
33	-z,-y,-x,-1	{ 2'_-101 \| 0 }
34	-z,y+1/2,x+1/2,-1	{ 4'^-₀₁₀ \| 0 1/2 1/2 }
35	z+1/2,-y,x+1/2,-1	{ 2'₁₀₁ \| 1/2 0 1/2 }
36	z+1/2,y+1/2,-x,-1	{ 4'⁺₀₁₀ \| 1/2 1/2 0 }
37	y,x,z,-1	{ m'_1-10 \| 0 }
38	y,-x+1/2,-z+1/2,-1	{ -4'⁺₀₀₁ \| 0 1/2 1/2 }
39	-y+1/2,x,-z+1/2,-1	{ -4'^-₀₀₁ \| 1/2 0 1/2 }
40	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }
41	x,z,y,-1	{ m'_01-1 \| 0 }
42	x,-z+1/2,-y+1/2,-1	{ m'₀₁₁ \| 0 1/2 1/2 }
43	-x+1/2,z,-y+1/2,-1	{ -4'⁺₁₀₀ \| 1/2 0 1/2 }
44	-x+1/2,-z+1/2,y,-1	{ -4'^-₁₀₀ \| 1/2 1/2 0 }
45	z,y,x,-1	{ m'_-101 \| 0 }
46	z,-y+1/2,-x+1/2,-1	{ -4'^-₀₁₀ \| 0 1/2 1/2 }
47	-z+1/2,y,-x+1/2,-1	{ m'₁₀₁ \| 1/2 0 1/2 }
48	-z+1/2,-y+1/2,x,-1	{ -4'⁺₀₁₀ \| 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):

a_s	b_s	c_s
1	0	0	a
0	1	0	b
0	0	1	c

origin shift
1/2	a
1/2	b
1/2	c

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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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	y,z,x,+1	3^-₁₁₁
6	y,-z,-x,+1	3^-_-1-11
7	-y,z,-x,+1	3^-_1-1-1
8	-y,-z,x,+1	3^-_-11-1
9	z,x,y,+1	3⁺₁₁₁
10	z,-x,-y,+1	3⁺_-11-1
11	-z,x,-y,+1	3⁺_-1-11
12	-z,-x,y,+1	3⁺_1-1-1
13	-x,-y,-z,+1	-1
14	-x,y,z,+1	m₁₀₀
15	x,-y,z,+1	m₀₁₀
16	x,y,-z,+1	m₀₀₁
17	-y,-z,-x,+1	-3^-₁₁₁
18	-y,z,x,+1	-3^-_-1-11
19	y,-z,x,+1	-3^-_1-1-1
20	y,z,-x,+1	-3^-_-11-1
21	-z,-x,-y,+1	-3⁺₁₁₁
22	-z,x,y,+1	-3⁺_-11-1
23	z,-x,y,+1	-3⁺_-1-11
24	z,x,-y,+1	-3⁺_1-1-1
25	-y,-x,-z,-1	2'_1-10
26	-y,x,z,-1	4'⁺₀₀₁
27	y,-x,z,-1	4'^-₀₀₁
28	y,x,-z,-1	2'₁₁₀
29	-x,-z,-y,-1	2'_01-1
30	-x,z,y,-1	2'₀₁₁
31	x,-z,y,-1	4'⁺₁₀₀
32	x,z,-y,-1	4'^-₁₀₀
33	-z,-y,-x,-1	2'_-101
34	-z,y,x,-1	4'^-₀₁₀
35	z,-y,x,-1	2'₁₀₁
36	z,y,-x,-1	4'⁺₀₁₀
37	y,x,z,-1	m'_1-10
38	y,-x,-z,-1	-4'⁺₀₀₁
39	-y,x,-z,-1	-4'^-₀₀₁
40	-y,-x,z,-1	m'₁₁₀
41	x,z,y,-1	m'_01-1
42	x,-z,-y,-1	m'₀₁₁
43	-x,z,-y,-1	-4'⁺₁₀₀
44	-x,-z,y,-1	-4'^-₁₀₀
45	z,y,x,-1	m'_-101
46	z,-y,-x,-1	-4'^-₀₁₀
47	-z,y,-x,-1	m'₁₀₁
48	-z,-y,x,-1	-4'⁺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\|
U1	U	0.00000	0.00000	0.00000	4	m_x,m_x,m_x	-1.	-1.	-1.	1.73

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.75000	1.25000	1.25000	6
O1_2	O	0.75000	0.75000	0.75000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	-1.00000	-1.00000	-1.00000
2	0.00000	0.50000	0.50000	m_x,-m_x,-m_x	-1.00000	1.00000	1.00000
3	0.50000	0.00000	0.50000	-m_x,m_x,-m_x	1.00000	-1.00000	1.00000
4	0.50000	0.50000	0.00000	-m_x,-m_x,m_x	1.00000	1.00000	-1.00000

Atom	x	y	z
1	0.75000	0.25000	0.25000
2	0.25000	0.25000	0.75000
3	0.25000	0.75000	0.25000
4	0.25000	0.75000	0.75000
5	0.75000	0.75000	0.25000
6	0.75000	0.25000	0.75000

Atom	x	y	z
1	0.75000	0.75000	0.75000
2	0.25000	0.25000	0.25000

[Show all atoms in unit cell and their moment relations]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
U1	U	0.00000	0.00000	0.00000	4	m_x,m_x,m_x	-1.	-1.	-1.	1.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	-1.00000	-1.00000	-1.00000
2	0.00000	0.50000	0.50000	m_x,-m_x,-m_x	-1.00000	1.00000	1.00000
3	0.50000	0.00000	0.50000	-m_x,m_x,-m_x	1.00000	-1.00000	1.00000
4	0.50000	0.50000	0.00000	-m_x,-m_x,m_x	1.00000	1.00000	-1.00000

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mX3+	3	1	special-2	primary	1

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

UO₂ (#3.2)

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

UO2 (#3.2)

UO₂ (#3.2)