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

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Magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	\|M\|
Re1	Re	0.00000	0.00000	0.866	4	m_x,0,0	-0.51	0.51
Cr1	Cr	0.00000	0.00000	0.134	4	m_x,0,0	-2.40(5)	2.40
Cr2	Cr	0.33333	0.8399(3)	0.933	8	m_x,0,0	2.40(5)	2.40
Re2	Re	0.33333	0.8399(3)	0.067	8	m_x,0,0	0.51	0.51

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ba1	Ba	0.00000	0.00000	0.25000	1.	4
Ba2	Ba	0.00000	0.33333	0.3992(3)	1.	8
O1_1	O	0.00000	0.511(1)	0.25000	1.	4
O1_2	O	0.734(2)	0.245(2)	0.25000	1.	8
O2_1	O	0.00000	0.838(6)	0.422(7)	1.	8
O2_2	O	0.739(8)	0.420(6)	-0.078(3)	1.	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 Re1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	-0.51000	0.00000	0.00000
2	0.00000	0.00000	0.50000	-m_x,0,0	0.51000	0.00000	0.00000
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3	0.50000	0.50000	0.00000	m_x,0,0	-0.51000	0.00000	0.00000
4	0.50000	0.50000	0.50000	-m_x,0,0	0.51000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	-2.40000	0.00000	0.00000
2	0.00000	0.00000	0.50000	-m_x,0,0	2.40000	0.00000	0.00000
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3	0.50000	0.50000	0.00000	m_x,0,0	-2.40000	0.00000	0.00000
4	0.50000	0.50000	0.50000	-m_x,0,0	2.40000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.83990	m_x,0,0	2.40000	0.00000	0.00000
2	0.00000	0.66667	0.16010	m_x,0,0	2.40000	0.00000	0.00000
3	0.00000	0.33333	0.66010	-m_x,0,0	-2.40000	0.00000	0.00000
4	0.00000	0.66667	0.33990	-m_x,0,0	-2.40000	0.00000	0.00000
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5	0.50000	0.83333	0.83990	m_x,0,0	2.40000	0.00000	0.00000
6	0.50000	0.16667	0.16010	m_x,0,0	2.40000	0.00000	0.00000
7	0.50000	0.83333	0.66010	-m_x,0,0	-2.40000	0.00000	0.00000
8	0.50000	0.16667	0.33990	-m_x,0,0	-2.40000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Re2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.83990	m_x,0,0	0.51000	0.00000	0.00000
2	0.00000	0.66667	0.16010	m_x,0,0	0.51000	0.00000	0.00000
3	0.00000	0.33333	0.66010	-m_x,0,0	-0.51000	0.00000	0.00000
4	0.00000	0.66667	0.33990	-m_x,0,0	-0.51000	0.00000	0.00000
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5	0.50000	0.83333	0.83990	m_x,0,0	0.51000	0.00000	0.00000
6	0.50000	0.16667	0.16010	m_x,0,0	0.51000	0.00000	0.00000
7	0.50000	0.83333	0.66010	-m_x,0,0	-0.51000	0.00000	0.00000
8	0.50000	0.16667	0.33990	-m_x,0,0	-0.51000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000
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3	0.50000	0.50000	0.25000
4	0.50000	0.50000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ba2:

Atom	x	y	z
1	0.00000	0.33333	0.39920
2	0.00000	0.66667	0.60080
3	0.00000	0.33333	0.10080
4	0.00000	0.66667	0.89920
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5	0.50000	0.83333	0.39920
6	0.50000	0.16667	0.60080
7	0.50000	0.83333	0.10080
8	0.50000	0.16667	0.89920

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.00000	0.51100	0.25000
2	0.00000	0.48900	0.75000
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3	0.50000	0.01100	0.25000
4	0.50000	0.98900	0.75000

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.73400	0.24500	0.25000
2	0.73400	0.75500	0.75000
3	0.26600	0.24500	0.25000
4	0.26600	0.75500	0.75000
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5	0.23400	0.74500	0.25000
6	0.23400	0.25500	0.75000
7	0.76600	0.74500	0.25000
8	0.76600	0.25500	0.75000

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.00000	0.83800	0.42200
2	0.00000	0.16200	0.57800
3	0.00000	0.83800	0.07800
4	0.00000	0.16200	0.92200
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5	0.50000	0.33800	0.42200
6	0.50000	0.66200	0.57800
7	0.50000	0.33800	0.07800
8	0.50000	0.66200	0.92200

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.73900	0.42000	0.92200
2	0.73900	0.58000	0.07800
3	0.26100	0.42000	0.57800
4	0.26100	0.58000	0.42200
5	0.26100	0.58000	0.07800
6	0.26100	0.42000	0.92200
7	0.73900	0.58000	0.42200
8	0.73900	0.42000	0.57800
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9	0.23900	0.92000	0.92200
10	0.23900	0.08000	0.07800
11	0.76100	0.92000	0.57800
12	0.76100	0.08000	0.42200
13	0.76100	0.08000	0.07800
14	0.76100	0.92000	0.92200
15	0.23900	0.08000	0.42200
16	0.23900	0.92000	0.57800

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Label	Atom type	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	\|M\|
Re1	Re	0.00000	0.00000	0.866	4	m_x,0,0	-0.51	0.51
Cr1	Cr	0.00000	0.00000	0.134	4	m_x,0,0	-2.40(5)	2.40
Cr2	Cr	0.33333	0.8399(3)	0.933	8	m_x,0,0	2.40(5)	2.40
Re2	Re	0.33333	0.8399(3)	0.067	8	m_x,0,0	0.51	0.51

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5+	2	2	special	primary	4

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