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	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
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5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1	Mn	0.00000	0.73740	0.25000	4	0,m_y,0	3.9	3.90
Mn2	Mn	0.00000	0.26300	0.25000	4	0,m_y,0	3.9	3.90
Mn3	Mn	0.03130	0.26600	0.51940	8	m_x,m_y,m_z	-3.9	3.90

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.20490	0.47170	0.12600	8
Si1	Si	0.22920	0.12690	0.13010	8
Si2	Si	0.32270	0.40470	0.38210	8
O1	O	0.08770	0.22170	0.11050	8
O2	O	0.18860	0.38920	0.29710	8
O3	O	0.23400	0.13100	0.51270	8
O4	O	0.49080	0.32440	0.13810	8
O5	O	0.09650	0.02030	0.12500	8
O6	O	0.27670	0.14800	0.24490	8
O7	O	0.38180	0.10880	0.04780	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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.73740	0.25000	0,m_y,0	0.00000	3.90000	0.00000
2	0.00000	0.26260	0.75000	0,m_y,0	0.00000	3.90000	0.00000
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3	0.50000	0.23740	0.25000	0,m_y,0	0.00000	3.90000	0.00000
4	0.50000	0.76260	0.75000	0,m_y,0	0.00000	3.90000	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	0.26300	0.25000	0,m_y,0	0.00000	3.90000	0.00000
2	0.00000	0.73700	0.75000	0,m_y,0	0.00000	3.90000	0.00000
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3	0.50000	0.76300	0.25000	0,m_y,0	0.00000	3.90000	0.00000
4	0.50000	0.23700	0.75000	0,m_y,0	0.00000	3.90000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.03130	0.26600	0.51940	m_x,m_y,m_z	0.00000	-3.90000	0.00000
2	0.96870	0.26600	0.98060	-m_x,m_y,-m_z	0.00000	-3.90000	0.00000
3	0.96870	0.73400	0.48060	m_x,m_y,m_z	0.00000	-3.90000	0.00000
4	0.03130	0.73400	0.01940	-m_x,m_y,-m_z	0.00000	-3.90000	0.00000
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5	0.53130	0.76600	0.51940	m_x,m_y,m_z	0.00000	-3.90000	0.00000
6	0.46870	0.76600	0.98060	-m_x,m_y,-m_z	0.00000	-3.90000	0.00000
7	0.46870	0.23400	0.48060	m_x,m_y,m_z	0.00000	-3.90000	0.00000
8	0.53130	0.23400	0.01940	-m_x,m_y,-m_z	0.00000	-3.90000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.20490	0.47170	0.12600
2	0.79510	0.47170	0.37400
3	0.79510	0.52830	0.87400
4	0.20490	0.52830	0.62600
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5	0.70490	0.97170	0.12600
6	0.29510	0.97170	0.37400
7	0.29510	0.02830	0.87400
8	0.70490	0.02830	0.62600

Set of atoms in the unit cell related by symmetry with the atom Si1:

Atom	x	y	z
1	0.22920	0.12690	0.13010
2	0.77080	0.12690	0.36990
3	0.77080	0.87310	0.86990
4	0.22920	0.87310	0.63010
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5	0.72920	0.62690	0.13010
6	0.27080	0.62690	0.36990
7	0.27080	0.37310	0.86990
8	0.72920	0.37310	0.63010

Set of atoms in the unit cell related by symmetry with the atom Si2:

Atom	x	y	z
1	0.32270	0.40470	0.38210
2	0.67730	0.40470	0.11790
3	0.67730	0.59530	0.61790
4	0.32270	0.59530	0.88210
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5	0.82270	0.90470	0.38210
6	0.17730	0.90470	0.11790
7	0.17730	0.09530	0.61790
8	0.82270	0.09530	0.88210

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

Atom	x	y	z
1	0.08770	0.22170	0.11050
2	0.91230	0.22170	0.38950
3	0.91230	0.77830	0.88950
4	0.08770	0.77830	0.61050
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5	0.58770	0.72170	0.11050
6	0.41230	0.72170	0.38950
7	0.41230	0.27830	0.88950
8	0.58770	0.27830	0.61050

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

Atom	x	y	z
1	0.18860	0.38920	0.29710
2	0.81140	0.38920	0.20290
3	0.81140	0.61080	0.70290
4	0.18860	0.61080	0.79710
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5	0.68860	0.88920	0.29710
6	0.31140	0.88920	0.20290
7	0.31140	0.11080	0.70290
8	0.68860	0.11080	0.79710

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

Atom	x	y	z
1	0.23400	0.13100	0.51270
2	0.76600	0.13100	0.98730
3	0.76600	0.86900	0.48730
4	0.23400	0.86900	0.01270
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5	0.73400	0.63100	0.51270
6	0.26600	0.63100	0.98730
7	0.26600	0.36900	0.48730
8	0.73400	0.36900	0.01270

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

Atom	x	y	z
1	0.49080	0.32440	0.13810
2	0.50920	0.32440	0.36190
3	0.50920	0.67560	0.86190
4	0.49080	0.67560	0.63810
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5	0.99080	0.82440	0.13810
6	0.00920	0.82440	0.36190
7	0.00920	0.17560	0.86190
8	0.99080	0.17560	0.63810

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

Atom	x	y	z
1	0.09650	0.02030	0.12500
2	0.90350	0.02030	0.37500
3	0.90350	0.97970	0.87500
4	0.09650	0.97970	0.62500
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5	0.59650	0.52030	0.12500
6	0.40350	0.52030	0.37500
7	0.40350	0.47970	0.87500
8	0.59650	0.47970	0.62500

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

Atom	x	y	z
1	0.27670	0.14800	0.24490
2	0.72330	0.14800	0.25510
3	0.72330	0.85200	0.75510
4	0.27670	0.85200	0.74490
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5	0.77670	0.64800	0.24490
6	0.22330	0.64800	0.25510
7	0.22330	0.35200	0.75510
8	0.77670	0.35200	0.74490

Set of atoms in the unit cell related by symmetry with the atom O7:

Atom	x	y	z
1	0.38180	0.10880	0.04780
2	0.61820	0.10880	0.45220
3	0.61820	0.89120	0.95220
4	0.38180	0.89120	0.54780
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5	0.88180	0.60880	0.04780
6	0.11820	0.60880	0.45220
7	0.11820	0.39120	0.95220
8	0.88180	0.39120	0.54780

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1	Mn	0.00000	0.73740	0.25000	4	0,m_y,0	3.9	3.90
Mn2	Mn	0.00000	0.26300	0.25000	4	0,m_y,0	3.9	3.90
Mn3	Mn	0.03130	0.26600	0.51940	8	m_x,m_y,m_z	-3.9	3.90

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	5

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