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+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
3	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
4	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
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5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
7	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.33520	0.32810	0.25200	8	m_x,m_y,m_z	2.4	0.0	0.0	2.40
Mn1_2	Mn	0.67190	0.83520	0.50200	8	m_x,m_y,m_z	-2.4	0.0	0.0	2.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1_1	Ba	0.00000	0.00000	0.00000	4
Ba1_2	Ba	0.00000	0.50000	0.25000	4
V1_1	V	0.25302	0.07669	0.11128	8
V1_2	V	0.92331	0.75302	0.36128	8
O1_1	O	0.16250	0.50700	0.04710	8
O1_2	O	0.49300	0.66250	0.29710	8
O2_1	O	0.35650	0.67080	0.51830	8
O2_2	O	0.32920	0.85650	0.76830	8
O3_1	O	0.16530	0.67840	0.75720	8
O3_2	O	0.32160	0.66530	0.00720	8
O4_1	O	0.34000	0.49580	0.23380	8
O4_2	O	0.50420	0.84000	0.48380	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 Mn1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33520	0.32810	0.25200	m_x,m_y,m_z	2.40000	0.00000	0.00000
2	0.66480	0.32810	0.75200	m_x,-m_y,-m_z	2.40000	0.00000	0.00000
3	0.66480	0.67190	0.25200	m_x,m_y,-m_z	2.40000	0.00000	0.00000
4	0.33520	0.67190	0.75200	m_x,-m_y,m_z	2.40000	0.00000	0.00000
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5	0.83520	0.82810	0.75200	m_x,m_y,m_z	2.40000	0.00000	0.00000
6	0.16480	0.82810	0.25200	m_x,-m_y,-m_z	2.40000	0.00000	0.00000
7	0.16480	0.17190	0.75200	m_x,m_y,-m_z	2.40000	0.00000	0.00000
8	0.83520	0.17190	0.25200	m_x,-m_y,m_z	2.40000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.67190	0.83520	0.50200	m_x,m_y,m_z	-2.40000	0.00000	0.00000
2	0.32810	0.83520	0.00200	m_x,-m_y,-m_z	-2.40000	0.00000	0.00000
3	0.32810	0.16480	0.50200	m_x,m_y,-m_z	-2.40000	0.00000	0.00000
4	0.67190	0.16480	0.00200	m_x,-m_y,m_z	-2.40000	0.00000	0.00000
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5	0.17190	0.33520	0.00200	m_x,m_y,m_z	-2.40000	0.00000	0.00000
6	0.82810	0.33520	0.50200	m_x,-m_y,-m_z	-2.40000	0.00000	0.00000
7	0.82810	0.66480	0.00200	m_x,m_y,-m_z	-2.40000	0.00000	0.00000
8	0.17190	0.66480	0.50200	m_x,-m_y,m_z	-2.40000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1_1:

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

Set of atoms in the unit cell related by symmetry with the atom Ba1_2:

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

Set of atoms in the unit cell related by symmetry with the atom V1_1:

Atom	x	y	z
1	0.25302	0.07669	0.11128
2	0.74698	0.07669	0.61128
3	0.74698	0.92331	0.11128
4	0.25302	0.92331	0.61128
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5	0.75302	0.57669	0.61128
6	0.24698	0.57669	0.11128
7	0.24698	0.42331	0.61128
8	0.75302	0.42331	0.11128

Set of atoms in the unit cell related by symmetry with the atom V1_2:

Atom	x	y	z
1	0.92331	0.75302	0.36128
2	0.07669	0.75302	0.86128
3	0.07669	0.24698	0.36128
4	0.92331	0.24698	0.86128
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5	0.42331	0.25302	0.86128
6	0.57669	0.25302	0.36128
7	0.57669	0.74698	0.86128
8	0.42331	0.74698	0.36128

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

Atom	x	y	z
1	0.16250	0.50700	0.04710
2	0.83750	0.50700	0.54710
3	0.83750	0.49300	0.04710
4	0.16250	0.49300	0.54710
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5	0.66250	0.00700	0.54710
6	0.33750	0.00700	0.04710
7	0.33750	0.99300	0.54710
8	0.66250	0.99300	0.04710

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

Atom	x	y	z
1	0.49300	0.66250	0.29710
2	0.50700	0.66250	0.79710
3	0.50700	0.33750	0.29710
4	0.49300	0.33750	0.79710
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5	0.99300	0.16250	0.79710
6	0.00700	0.16250	0.29710
7	0.00700	0.83750	0.79710
8	0.99300	0.83750	0.29710

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

Atom	x	y	z
1	0.35650	0.67080	0.51830
2	0.64350	0.67080	0.01830
3	0.64350	0.32920	0.51830
4	0.35650	0.32920	0.01830
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5	0.85650	0.17080	0.01830
6	0.14350	0.17080	0.51830
7	0.14350	0.82920	0.01830
8	0.85650	0.82920	0.51830

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

Atom	x	y	z
1	0.32920	0.85650	0.76830
2	0.67080	0.85650	0.26830
3	0.67080	0.14350	0.76830
4	0.32920	0.14350	0.26830
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5	0.82920	0.35650	0.26830
6	0.17080	0.35650	0.76830
7	0.17080	0.64350	0.26830
8	0.82920	0.64350	0.76830

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.16530	0.67840	0.75720
2	0.83470	0.67840	0.25720
3	0.83470	0.32160	0.75720
4	0.16530	0.32160	0.25720
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5	0.66530	0.17840	0.25720
6	0.33470	0.17840	0.75720
7	0.33470	0.82160	0.25720
8	0.66530	0.82160	0.75720

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.32160	0.66530	0.00720
2	0.67840	0.66530	0.50720
3	0.67840	0.33470	0.00720
4	0.32160	0.33470	0.50720
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5	0.82160	0.16530	0.50720
6	0.17840	0.16530	0.00720
7	0.17840	0.83470	0.50720
8	0.82160	0.83470	0.00720

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.34000	0.49580	0.23380
2	0.66000	0.49580	0.73380
3	0.66000	0.50420	0.23380
4	0.34000	0.50420	0.73380
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5	0.84000	0.99580	0.73380
6	0.16000	0.99580	0.23380
7	0.16000	0.00420	0.73380
8	0.84000	0.00420	0.23380

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.50420	0.84000	0.48380
2	0.49580	0.84000	0.98380
3	0.49580	0.16000	0.48380
4	0.50420	0.16000	0.98380
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5	0.00420	0.34000	0.98380
6	0.99580	0.34000	0.48380
7	0.99580	0.66000	0.98380
8	0.00420	0.66000	0.48380

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.33520	0.32810	0.25200	8	m_x,m_y,m_z	2.4	0.0	0.0	2.40
Mn1_2	Mn	0.67190	0.83520	0.50200	8	m_x,m_y,m_z	-2.4	0.0	0.0	2.40

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5	2	2	special	primary	6

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