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	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
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5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 0 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 0 1/2 1/2 }
(1/2,0,0)' + set click here to show and hide
9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
11	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
12	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
(0,1/2,0)' + set click here to show and hide
13	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
14	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
15	-x,-y+1/2,-z,-1	{ -1' \| 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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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	3.57	4.11	0.0	5.44
Fe1_2	Fe	0.25000	0.25000	0.00000	8	m_x,m_y,m_z	-3.57	-4.11	0.0	5.44

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1_1	S	0.49400	0.16800	0.75000	8
S1_2	S	0.74400	0.08200	0.25000	8
O1_1	O	0.13600	0.19250	0.75000	8
O1_2	O	0.38600	0.05750	0.25000	8
O2_1	O	0.47500	0.07250	0.75000	8
O2_2	O	0.72500	0.17750	0.25000	8
O3_1	O	0.15650	0.06300	0.07100	16
O3_2	O	0.40650	0.18700	0.92900	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 Fe1_1:

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	3.57000	4.11000	0.00000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.57000	-4.11000	0.00000
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3	0.50000	0.50000	0.00000	m_x,m_y,m_z	3.57000	4.11000	0.00000
4	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-3.57000	-4.11000	0.00000
(1/2,0,0)' + set click here to show and hide
5	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	-3.57000	-4.11000	0.00000
6	0.00000	0.00000	0.50000	m_x,m_y,-m_z	3.57000	4.11000	0.00000
(0,1/2,0)' + set click here to show and hide
7	0.00000	0.50000	0.00000	-m_x,-m_y,-m_z	-3.57000	-4.11000	0.00000
8	0.50000	0.50000	0.50000	m_x,m_y,-m_z	3.57000	4.11000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.00000	m_x,m_y,m_z	-3.57000	-4.11000	0.00000
2	0.25000	0.75000	0.50000	-m_x,-m_y,m_z	3.57000	4.11000	0.00000
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3	0.75000	0.75000	0.00000	m_x,m_y,m_z	-3.57000	-4.11000	0.00000
4	0.75000	0.25000	0.50000	-m_x,-m_y,m_z	3.57000	4.11000	0.00000
(1/2,0,0)' + set click here to show and hide
5	0.75000	0.25000	0.00000	-m_x,-m_y,-m_z	3.57000	4.11000	0.00000
6	0.75000	0.75000	0.50000	m_x,m_y,-m_z	-3.57000	-4.11000	0.00000
(0,1/2,0)' + set click here to show and hide
7	0.25000	0.75000	0.00000	-m_x,-m_y,-m_z	3.57000	4.11000	0.00000
8	0.25000	0.25000	0.50000	m_x,m_y,-m_z	-3.57000	-4.11000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.49400	0.16800	0.75000
2	0.00600	0.83200	0.25000
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3	0.99400	0.66800	0.75000
4	0.50600	0.33200	0.25000
(1/2,0,0)' + set click here to show and hide
5	0.99400	0.16800	0.75000
6	0.50600	0.83200	0.25000
(0,1/2,0)' + set click here to show and hide
7	0.49400	0.66800	0.75000
8	0.00600	0.33200	0.25000

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.74400	0.08200	0.25000
2	0.75600	0.91800	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.24400	0.58200	0.25000
4	0.25600	0.41800	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.24400	0.08200	0.25000
6	0.25600	0.91800	0.75000
(0,1/2,0)' + set click here to show and hide
7	0.74400	0.58200	0.25000
8	0.75600	0.41800	0.75000

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

Atom	x	y	z
1	0.13600	0.19250	0.75000
2	0.36400	0.80750	0.25000
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3	0.63600	0.69250	0.75000
4	0.86400	0.30750	0.25000
(1/2,0,0)' + set click here to show and hide
5	0.63600	0.19250	0.75000
6	0.86400	0.80750	0.25000
(0,1/2,0)' + set click here to show and hide
7	0.13600	0.69250	0.75000
8	0.36400	0.30750	0.25000

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

Atom	x	y	z
1	0.38600	0.05750	0.25000
2	0.11400	0.94250	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.88600	0.55750	0.25000
4	0.61400	0.44250	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.88600	0.05750	0.25000
6	0.61400	0.94250	0.75000
(0,1/2,0)' + set click here to show and hide
7	0.38600	0.55750	0.25000
8	0.11400	0.44250	0.75000

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

Atom	x	y	z
1	0.47500	0.07250	0.75000
2	0.02500	0.92750	0.25000
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3	0.97500	0.57250	0.75000
4	0.52500	0.42750	0.25000
(1/2,0,0)' + set click here to show and hide
5	0.97500	0.07250	0.75000
6	0.52500	0.92750	0.25000
(0,1/2,0)' + set click here to show and hide
7	0.47500	0.57250	0.75000
8	0.02500	0.42750	0.25000

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

Atom	x	y	z
1	0.72500	0.17750	0.25000
2	0.77500	0.82250	0.75000
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3	0.22500	0.67750	0.25000
4	0.27500	0.32250	0.75000
(1/2,0,0)' + set click here to show and hide
5	0.22500	0.17750	0.25000
6	0.27500	0.82250	0.75000
(0,1/2,0)' + set click here to show and hide
7	0.72500	0.67750	0.25000
8	0.77500	0.32250	0.75000

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

Atom	x	y	z
1	0.15650	0.06300	0.07100
2	0.34350	0.93700	0.57100
3	0.84350	0.93700	0.92900
4	0.65650	0.06300	0.42900
(1/2,1/2,0) + set click here to show and hide
5	0.65650	0.56300	0.07100
6	0.84350	0.43700	0.57100
7	0.34350	0.43700	0.92900
8	0.15650	0.56300	0.42900
(1/2,0,0)' + set click here to show and hide
9	0.65650	0.06300	0.07100
10	0.84350	0.93700	0.57100
11	0.34350	0.93700	0.92900
12	0.15650	0.06300	0.42900
(0,1/2,0)' + set click here to show and hide
13	0.15650	0.56300	0.07100
14	0.34350	0.43700	0.57100
15	0.84350	0.43700	0.92900
16	0.65650	0.56300	0.42900

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

Atom	x	y	z
1	0.40650	0.18700	0.92900
2	0.09350	0.81300	0.42900
3	0.59350	0.81300	0.07100
4	0.90650	0.18700	0.57100
(1/2,1/2,0) + set click here to show and hide
5	0.90650	0.68700	0.92900
6	0.59350	0.31300	0.42900
7	0.09350	0.31300	0.07100
8	0.40650	0.68700	0.57100
(1/2,0,0)' + set click here to show and hide
9	0.90650	0.18700	0.92900
10	0.59350	0.81300	0.42900
11	0.09350	0.81300	0.07100
12	0.40650	0.18700	0.57100
(0,1/2,0)' + set click here to show and hide
13	0.40650	0.68700	0.92900
14	0.09350	0.31300	0.42900
15	0.59350	0.31300	0.07100
16	0.90650	0.68700	0.57100

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	3.57	4.11	0.0	5.44
Fe1_2	Fe	0.25000	0.25000	0.00000	8	m_x,m_y,m_z	-3.57	-4.11	0.0	5.44

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mU2+U3+	2	2	general	primary	6

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