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,-y+1/2,-z,+1	{ 2₁₀₀ \| 0 1/2 0 }
3	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
4	-x+1/2,y,-z+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
5	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
6	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
7	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
8	x+1/2,-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
11	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
12	-x+1/2,y,-z,-1	{ 2'₀₁₀ \| 1/2 0 0 }
13	-x,-y,-z,-1	{ -1' \| 0 }
14	-x,y+1/2,z,-1	{ m'₁₀₀ \| 0 1/2 0 }
15	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
16	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 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	2₁₀₀
3	-x,-y,z,+1	2₀₀₁
4	-x,y,-z,+1	2₀₁₀
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,y,-z,+1	m₀₀₁
8	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,-y,z,-1	2'₀₀₁
12	-x,y,-z,-1	2'₀₁₀
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,y,-z,-1	m'₀₀₁
16	x,-y,z,-1	m'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\|
Cu1	Cu	0.75000	0.75000	0.00000	4	m_x,0,0	0.6(1)	0.0	0.0	0.60

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Br1	Br	0.25000	0.25000	0.25000	4
F1	F	0.33357	0.66643	0.18279	16
N1	N	0.10101	0.10101	0.00000	16
C1_1	C	0.00285	0.09785	0.08012	16
C1_2	C	0.40215	0.00285	0.08012	16
H1_1	H	0.00210	0.16450	0.13695	16
H1_2	H	0.33550	0.00210	0.13695	16
B1	B	0.75000	0.25000	0.25000	4

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.00000	m_x,0,0	0.60000	0.00000	0.00000
2	0.25000	0.25000	0.50000	m_x,0,0	0.60000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.75000	0.75000	0.50000	-m_x,0,0	-0.60000	0.00000	0.00000
4	0.25000	0.25000	0.00000	-m_x,0,0	-0.60000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Br1:

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

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.33357	0.66643	0.18279
2	0.33357	0.83357	0.81721
3	0.16643	0.83357	0.68279
4	0.16643	0.66643	0.31721
5	0.66643	0.33357	0.31721
6	0.66643	0.16643	0.68279
7	0.83357	0.16643	0.81721
8	0.83357	0.33357	0.18279
(0,0,1/2)' + set click here to show and hide
9	0.33357	0.66643	0.68279
10	0.33357	0.83357	0.31721
11	0.16643	0.83357	0.18279
12	0.16643	0.66643	0.81721
13	0.66643	0.33357	0.81721
14	0.66643	0.16643	0.18279
15	0.83357	0.16643	0.31721
16	0.83357	0.33357	0.68279

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.10101	0.10101	0.00000
2	0.10101	0.39899	0.00000
3	0.39899	0.39899	0.50000
4	0.39899	0.10101	0.50000
5	0.89899	0.89899	0.50000
6	0.89899	0.60101	0.50000
7	0.60101	0.60101	0.00000
8	0.60101	0.89899	0.00000
(0,0,1/2)' + set click here to show and hide
9	0.10101	0.10101	0.50000
10	0.10101	0.39899	0.50000
11	0.39899	0.39899	0.00000
12	0.39899	0.10101	0.00000
13	0.89899	0.89899	0.00000
14	0.89899	0.60101	0.00000
15	0.60101	0.60101	0.50000
16	0.60101	0.89899	0.50000

Set of atoms in the unit cell related by symmetry with the atom C1_1:

Atom	x	y	z
1	0.00285	0.09785	0.08012
2	0.00285	0.40215	0.91988
3	0.49715	0.40215	0.58012
4	0.49715	0.09785	0.41988
5	0.99715	0.90215	0.41988
6	0.99715	0.59785	0.58012
7	0.50285	0.59785	0.91988
8	0.50285	0.90215	0.08012
(0,0,1/2)' + set click here to show and hide
9	0.00285	0.09785	0.58012
10	0.00285	0.40215	0.41988
11	0.49715	0.40215	0.08012
12	0.49715	0.09785	0.91988
13	0.99715	0.90215	0.91988
14	0.99715	0.59785	0.08012
15	0.50285	0.59785	0.41988
16	0.50285	0.90215	0.58012

Set of atoms in the unit cell related by symmetry with the atom C1_2:

Atom	x	y	z
1	0.40215	0.00285	0.08012
2	0.40215	0.49715	0.91988
3	0.09785	0.49715	0.58012
4	0.09785	0.00285	0.41988
5	0.59785	0.99715	0.41988
6	0.59785	0.50285	0.58012
7	0.90215	0.50285	0.91988
8	0.90215	0.99715	0.08012
(0,0,1/2)' + set click here to show and hide
9	0.40215	0.00285	0.58012
10	0.40215	0.49715	0.41988
11	0.09785	0.49715	0.08012
12	0.09785	0.00285	0.91988
13	0.59785	0.99715	0.91988
14	0.59785	0.50285	0.08012
15	0.90215	0.50285	0.41988
16	0.90215	0.99715	0.58012

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.00210	0.16450	0.13695
2	0.00210	0.33550	0.86305
3	0.49790	0.33550	0.63695
4	0.49790	0.16450	0.36305
5	0.99790	0.83550	0.36305
6	0.99790	0.66450	0.63695
7	0.50210	0.66450	0.86305
8	0.50210	0.83550	0.13695
(0,0,1/2)' + set click here to show and hide
9	0.00210	0.16450	0.63695
10	0.00210	0.33550	0.36305
11	0.49790	0.33550	0.13695
12	0.49790	0.16450	0.86305
13	0.99790	0.83550	0.86305
14	0.99790	0.66450	0.13695
15	0.50210	0.66450	0.36305
16	0.50210	0.83550	0.63695

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.33550	0.00210	0.13695
2	0.33550	0.49790	0.86305
3	0.16450	0.49790	0.63695
4	0.16450	0.00210	0.36305
5	0.66450	0.99790	0.36305
6	0.66450	0.50210	0.63695
7	0.83550	0.50210	0.86305
8	0.83550	0.99790	0.13695
(0,0,1/2)' + set click here to show and hide
9	0.33550	0.00210	0.63695
10	0.33550	0.49790	0.36305
11	0.16450	0.49790	0.13695
12	0.16450	0.00210	0.86305
13	0.66450	0.99790	0.86305
14	0.66450	0.50210	0.13695
15	0.83550	0.50210	0.36305
16	0.83550	0.99790	0.63695

Set of atoms in the unit cell related by symmetry with the atom B1:

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

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.75000	0.75000	0.00000	4	m_x,0,0	0.6(1)	0.0	0.0	0.60

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mZ5-	2	2	special	primary	1

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