MAGNDATA - Collection of Magnetic Structures

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+1/2,-y,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
7	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
8	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
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9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
11	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
12	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
13	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
14	-x+1/2,y,z,-1	{ m'₁₀₀ \| 1/2 0 0 }
15	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
16	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }

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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	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
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9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

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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	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	0.0	0.11(1)	0.40(2)	0.41
Cu2	Cu	0.25000	0.25000	0.39775	4	0,0,m_z	0.0	0.0	-1.04(4)	1.04

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.25	0.25	0.13300	4
Se1	Se	0.25000	0.56050	0.29495	8
Cl1	Cl	0.25000	0.75000	0.07325	4
O1	O	0.25000	0.11030	0.49845	8
O2	O	0.03970	0.58810	0.36865	16
O3	O	0.25000	0.11930	0.28740	8

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	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	0.11000	0.40000
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	0.00000	-0.11000	-0.40000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	0.11000	-0.40000
4	0.50000	0.50000	0.00000	-m_x,-m_y,m_z	0.00000	-0.11000	0.40000
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5	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	0.00000	-0.11000	-0.40000
6	0.50000	0.00000	0.00000	-m_x,m_y,m_z	0.00000	0.11000	0.40000
7	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	-0.11000	0.40000
8	0.50000	0.50000	0.50000	m_x,m_y,-m_z	0.00000	0.11000	-0.40000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.39775	0,0,m_z	0.00000	0.00000	-1.04000
2	0.75000	0.75000	0.10225	0,0,-m_z	0.00000	0.00000	1.04000
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3	0.25000	0.25000	0.89775	0,0,-m_z	0.00000	0.00000	1.04000
4	0.75000	0.75000	0.60225	0,0,m_z	0.00000	0.00000	-1.04000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Y1:

Atom	x	y	z
1	0.25000	0.25000	0.13300
2	0.75000	0.75000	0.36700
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3	0.25000	0.25000	0.63300
4	0.75000	0.75000	0.86700

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.25000	0.56050	0.29495
2	0.75000	0.43950	0.20505
3	0.75000	0.06050	0.20505
4	0.25000	0.93950	0.29495
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5	0.25000	0.56050	0.79495
6	0.75000	0.43950	0.70505
7	0.75000	0.06050	0.70505
8	0.25000	0.93950	0.79495

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

Atom	x	y	z
1	0.25000	0.75000	0.07325
2	0.75000	0.25000	0.42675
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3	0.25000	0.75000	0.57325
4	0.75000	0.25000	0.92675

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.25000	0.11030	0.49845
2	0.75000	0.88970	0.00155
3	0.75000	0.61030	0.00155
4	0.25000	0.38970	0.49845
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5	0.25000	0.11030	0.99845
6	0.75000	0.88970	0.50155
7	0.75000	0.61030	0.50155
8	0.25000	0.38970	0.99845

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.03970	0.58810	0.36865
2	0.53970	0.41190	0.13135
3	0.96030	0.08810	0.13135
4	0.46030	0.91190	0.36865
5	0.96030	0.41190	0.63135
6	0.46030	0.58810	0.86865
7	0.03970	0.91190	0.86865
8	0.53970	0.08810	0.63135
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9	0.03970	0.58810	0.86865
10	0.53970	0.41190	0.63135
11	0.96030	0.08810	0.63135
12	0.46030	0.91190	0.86865
13	0.96030	0.41190	0.13135
14	0.46030	0.58810	0.36865
15	0.03970	0.91190	0.36865
16	0.53970	0.08810	0.13135

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.25000	0.11930	0.28740
2	0.75000	0.88070	0.21260
3	0.75000	0.61930	0.21260
4	0.25000	0.38070	0.28740
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5	0.25000	0.11930	0.78740
6	0.75000	0.88070	0.71260
7	0.75000	0.61930	0.71260
8	0.25000	0.38070	0.78740

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	0.0	0.11(1)	0.40(2)	0.41
Cu2	Cu	0.25000	0.25000	0.39775	4	0,0,m_z	0.0	0.0	-1.04(4)	1.04

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