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

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.75000	0.88560	1.	8	m_x,m_y,0	3.5(1)	0.0	0.0	3.50
Mn2	Mn	0.00000	0.75000	0.62330	1.	8	m_x,m_y,0	3.7(1)	0.0	0.0	3.70

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Y1	Y	0.27290	0.00000	0.00470	1.	8
Ba1	Ba	0.25350	0.00000	0.25310	1.	8
O1	O	0.23060	0.27920	0.09840	1.	16
O2	O	0.00000	0.75000	0.74820	1.	8
O3	O	0.03430	0.00000	0.09320	1.	8
O4	O	0.97090	0.00000	0.38440	1.	8
O5	O	0.50000	0.75000	0.00000	1.	4
O6	O	0.00000	0.75000	0.00000	0.1	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.75000	0.88560	m_x,m_y,0	3.50000	0.00000	0.00000
2	0.00000	0.75000	0.11440	-m_x,m_y,0	-3.50000	0.00000	0.00000
3	0.00000	0.25000	0.11440	m_x,m_y,0	3.50000	0.00000	0.00000
4	0.00000	0.25000	0.88560	-m_x,m_y,0	-3.50000	0.00000	0.00000
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5	0.50000	0.25000	0.38560	m_x,m_y,0	3.50000	0.00000	0.00000
6	0.50000	0.25000	0.61440	-m_x,m_y,0	-3.50000	0.00000	0.00000
7	0.50000	0.75000	0.61440	m_x,m_y,0	3.50000	0.00000	0.00000
8	0.50000	0.75000	0.38560	-m_x,m_y,0	-3.50000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.75000	0.62330	m_x,m_y,0	3.70000	0.00000	0.00000
2	0.00000	0.75000	0.37670	-m_x,m_y,0	-3.70000	0.00000	0.00000
3	0.00000	0.25000	0.37670	m_x,m_y,0	3.70000	0.00000	0.00000
4	0.00000	0.25000	0.62330	-m_x,m_y,0	-3.70000	0.00000	0.00000
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5	0.50000	0.25000	0.12330	m_x,m_y,0	3.70000	0.00000	0.00000
6	0.50000	0.25000	0.87670	-m_x,m_y,0	-3.70000	0.00000	0.00000
7	0.50000	0.75000	0.87670	m_x,m_y,0	3.70000	0.00000	0.00000
8	0.50000	0.75000	0.12330	-m_x,m_y,0	-3.70000	0.00000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.27290	0.00000	0.00470
2	0.72710	0.00000	0.99530
3	0.27290	0.50000	0.99530
4	0.72710	0.50000	0.00470
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5	0.77290	0.50000	0.50470
6	0.22710	0.50000	0.49530
7	0.77290	0.00000	0.49530
8	0.22710	0.00000	0.50470

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

Atom	x	y	z
1	0.25350	0.00000	0.25310
2	0.74650	0.00000	0.74690
3	0.25350	0.50000	0.74690
4	0.74650	0.50000	0.25310
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5	0.75350	0.50000	0.75310
6	0.24650	0.50000	0.24690
7	0.75350	0.00000	0.24690
8	0.24650	0.00000	0.75310

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

Atom	x	y	z
1	0.23060	0.27920	0.09840
2	0.76940	0.27920	0.90160
3	0.76940	0.72080	0.90160
4	0.23060	0.72080	0.09840
5	0.23060	0.22080	0.90160
6	0.76940	0.22080	0.09840
7	0.76940	0.77920	0.09840
8	0.23060	0.77920	0.90160
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9	0.73060	0.77920	0.59840
10	0.26940	0.77920	0.40160
11	0.26940	0.22080	0.40160
12	0.73060	0.22080	0.59840
13	0.73060	0.72080	0.40160
14	0.26940	0.72080	0.59840
15	0.26940	0.27920	0.59840
16	0.73060	0.27920	0.40160

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

Atom	x	y	z
1	0.00000	0.75000	0.74820
2	0.00000	0.75000	0.25180
3	0.00000	0.25000	0.25180
4	0.00000	0.25000	0.74820
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5	0.50000	0.25000	0.24820
6	0.50000	0.25000	0.75180
7	0.50000	0.75000	0.75180
8	0.50000	0.75000	0.24820

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

Atom	x	y	z
1	0.03430	0.00000	0.09320
2	0.96570	0.00000	0.90680
3	0.03430	0.50000	0.90680
4	0.96570	0.50000	0.09320
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5	0.53430	0.50000	0.59320
6	0.46570	0.50000	0.40680
7	0.53430	0.00000	0.40680
8	0.46570	0.00000	0.59320

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.97090	0.00000	0.38440
2	0.02910	0.00000	0.61560
3	0.97090	0.50000	0.61560
4	0.02910	0.50000	0.38440
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5	0.47090	0.50000	0.88440
6	0.52910	0.50000	0.11560
7	0.47090	0.00000	0.11560
8	0.52910	0.00000	0.88440

Set of atoms in the unit cell related by symmetry with the atom O5:

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

Set of atoms in the unit cell related by symmetry with the atom O6:

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

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.75000	0.88560	8	m_x,m_y,0	3.5(1)	0.0	0.0	3.50
Mn2	Mn	0.00000	0.75000	0.62330	8	m_x,m_y,0	3.7(1)	0.0	0.0	3.70

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