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	0.76(8)	0.0	0.0	0.76

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.25000	0.25000	0.25000	4
N1	N	0.10096	0.10096	0.00000	16
C1_1	C	0.00692	0.09403	0.41331	16
C1_2	C	0.40597	0.00692	0.41331	16
F1	F	0.66653	0.33347	0.17942	16
B1	B	0.75000	0.25000	0.25000	4
H1_1	H	0.01310	0.15920	0.35015	16
H1_2	H	0.34080	0.01310	0.35015	16

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	0.76000	0.00000	0.00000
2	0.25000	0.25000	0.50000	m_x,0,0	0.76000	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	-0.76000	0.00000	0.00000
4	0.25000	0.25000	0.00000	-m_x,0,0	-0.76000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cl1:

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 N1:

Atom	x	y	z
1	0.10096	0.10096	0.00000
2	0.10096	0.39904	0.00000
3	0.39904	0.39904	0.50000
4	0.39904	0.10096	0.50000
5	0.89904	0.89904	0.50000
6	0.89904	0.60096	0.50000
7	0.60096	0.60096	0.00000
8	0.60096	0.89904	0.00000
(0,0,1/2)' + set click here to show and hide
9	0.10096	0.10096	0.50000
10	0.10096	0.39904	0.50000
11	0.39904	0.39904	0.00000
12	0.39904	0.10096	0.00000
13	0.89904	0.89904	0.00000
14	0.89904	0.60096	0.00000
15	0.60096	0.60096	0.50000
16	0.60096	0.89904	0.50000

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

Atom	x	y	z
1	0.00692	0.09403	0.41331
2	0.00692	0.40597	0.58669
3	0.49308	0.40597	0.91331
4	0.49308	0.09403	0.08669
5	0.99308	0.90597	0.08669
6	0.99308	0.59403	0.91331
7	0.50692	0.59403	0.58669
8	0.50692	0.90597	0.41331
(0,0,1/2)' + set click here to show and hide
9	0.00692	0.09403	0.91331
10	0.00692	0.40597	0.08669
11	0.49308	0.40597	0.41331
12	0.49308	0.09403	0.58669
13	0.99308	0.90597	0.58669
14	0.99308	0.59403	0.41331
15	0.50692	0.59403	0.08669
16	0.50692	0.90597	0.91331

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

Atom	x	y	z
1	0.40597	0.00692	0.41331
2	0.40597	0.49308	0.58669
3	0.09403	0.49308	0.91331
4	0.09403	0.00692	0.08669
5	0.59403	0.99308	0.08669
6	0.59403	0.50692	0.91331
7	0.90597	0.50692	0.58669
8	0.90597	0.99308	0.41331
(0,0,1/2)' + set click here to show and hide
9	0.40597	0.00692	0.91331
10	0.40597	0.49308	0.08669
11	0.09403	0.49308	0.41331
12	0.09403	0.00692	0.58669
13	0.59403	0.99308	0.58669
14	0.59403	0.50692	0.41331
15	0.90597	0.50692	0.08669
16	0.90597	0.99308	0.91331

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

Atom	x	y	z
1	0.66653	0.33347	0.17942
2	0.66653	0.16653	0.82058
3	0.83347	0.16653	0.67942
4	0.83347	0.33347	0.32058
5	0.33347	0.66653	0.32058
6	0.33347	0.83347	0.67942
7	0.16653	0.83347	0.82058
8	0.16653	0.66653	0.17942
(0,0,1/2)' + set click here to show and hide
9	0.66653	0.33347	0.67942
10	0.66653	0.16653	0.32058
11	0.83347	0.16653	0.17942
12	0.83347	0.33347	0.82058
13	0.33347	0.66653	0.82058
14	0.33347	0.83347	0.17942
15	0.16653	0.83347	0.32058
16	0.16653	0.66653	0.67942

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

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

Atom	x	y	z
1	0.01310	0.15920	0.35015
2	0.01310	0.34080	0.64985
3	0.48690	0.34080	0.85015
4	0.48690	0.15920	0.14985
5	0.98690	0.84080	0.14985
6	0.98690	0.65920	0.85015
7	0.51310	0.65920	0.64985
8	0.51310	0.84080	0.35015
(0,0,1/2)' + set click here to show and hide
9	0.01310	0.15920	0.85015
10	0.01310	0.34080	0.14985
11	0.48690	0.34080	0.35015
12	0.48690	0.15920	0.64985
13	0.98690	0.84080	0.64985
14	0.98690	0.65920	0.35015
15	0.51310	0.65920	0.14985
16	0.51310	0.84080	0.85015

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

Atom	x	y	z
1	0.34080	0.01310	0.35015
2	0.34080	0.48690	0.64985
3	0.15920	0.48690	0.85015
4	0.15920	0.01310	0.14985
5	0.65920	0.98690	0.14985
6	0.65920	0.51310	0.85015
7	0.84080	0.51310	0.64985
8	0.84080	0.98690	0.35015
(0,0,1/2)' + set click here to show and hide
9	0.34080	0.01310	0.85015
10	0.34080	0.48690	0.14985
11	0.15920	0.48690	0.35015
12	0.15920	0.01310	0.64985
13	0.65920	0.98690	0.64985
14	0.65920	0.51310	0.35015
15	0.84080	0.51310	0.14985
16	0.84080	0.98690	0.85015

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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	0.76(8)	0.0	0.0	0.76

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