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+1/2,z+1/2,+1	{ 4⁺₀₀₁ \| 0 1/2 1/2 }
3	y+1/2,-x,z+1/2,+1	{ 4^-₀₀₁ \| 1/2 0 1/2 }
4	x+1/2,-y,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
5	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
6	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
7	y,x,-z,+1	{ 2₁₁₀ \| 0 }
8	-y+1/2,-x+1/2,-z,+1	{ 2_1-10 \| 1/2 1/2 0 }
9	-x,-y,-z,+1	{ -1 \| 0 }
10	y,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 0 1/2 1/2 }
11	-y+1/2,x,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 0 1/2 }
12	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
13	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
14	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
15	-y,-x,z,+1	{ m₁₁₀ \| 0 }
16	y+1/2,x+1/2,z,+1	{ m_1-10 \| 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	-y+1/2,x,z+1/2,-1	{ 4'⁺₀₀₁ \| 1/2 0 1/2 }
19	y,-x+1/2,z+1/2,-1	{ 4'^-₀₀₁ \| 0 1/2 1/2 }
20	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
21	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
22	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
23	y+1/2,x+1/2,-z,-1	{ 2'₁₁₀ \| 1/2 1/2 0 }
24	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
25	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
26	y+1/2,-x,-z+1/2,-1	{ -4'⁺₀₀₁ \| 1/2 0 1/2 }
27	-y,x+1/2,-z+1/2,-1	{ -4'^-₀₀₁ \| 0 1/2 1/2 }
28	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
29	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
30	x,y,-z,-1	{ m'₀₀₁ \| 0 }
31	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 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\|
Fe1	Fe	0.00000	0.00000	0.00000	1.	4	m_x,m_x,0	3.262(15)	3.262	0.0	4.61

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ca1	Ca	0.00000	0.00000	0.35568(14)	0.5	8
La1	La	0.00000	0.00000	00.35568	0.5	8
O1	O	0.00000	0.00000	0.17259(23)	1.	8
O2_1	O	0.25000	0.25000	0.00000	1.	4
O2_2	O	0.25000	0.75000	0.00000	1.	4

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,0	3.26200	3.26200	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_x,0	-3.26200	3.26200	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,-m_x,0	-3.26200	-3.26200	0.00000
4	0.50000	0.00000	0.50000	m_x,-m_x,0	3.26200	-3.26200	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.35568
2	0.00000	0.50000	0.85568
3	0.50000	0.00000	0.14432
4	0.00000	0.00000	0.64432
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.35568
6	0.50000	0.00000	0.85568
7	0.00000	0.50000	0.14432
8	0.50000	0.50000	0.64432

Atom	x	y	z
1	0.00000	0.00000	0.35568
2	0.00000	0.50000	0.85568
3	0.50000	0.00000	0.14432
4	0.00000	0.00000	0.64432
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.35568
6	0.50000	0.00000	0.85568
7	0.00000	0.50000	0.14432
8	0.50000	0.50000	0.64432

Atom	x	y	z
1	0.00000	0.00000	0.17259
2	0.00000	0.50000	0.67259
3	0.50000	0.00000	0.32741
4	0.00000	0.00000	0.82741
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.17259
6	0.50000	0.00000	0.67259
7	0.00000	0.50000	0.32741
8	0.50000	0.50000	0.82741

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

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	4	m_x,m_x,0	3.262(15)	3.262	0.0	4.61

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,0	3.26200	3.26200	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_x,0	-3.26200	3.26200	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,-m_x,0	-3.26200	-3.26200	0.00000
4	0.50000	0.00000	0.50000	m_x,-m_x,0	3.26200	-3.26200	0.00000

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

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