MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,y,-z,+1	{ 2₀₁₀ \| 0 }
3	-x+1/2,-y+1/4,-z,+1	{ -1 \| 1/2 1/4 0 }
4	x+1/2,-y+1/4,z,+1	{ m₀₁₀ \| 1/2 1/4 0 }
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5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,-y+3/4,-z,-1	{ -1' \| 1/2 3/4 0 }
8	x+1/2,-y+3/4,z,-1	{ m'₀₁₀ \| 1/2 3/4 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
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5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	y	z	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1_1	Mn	0.07663	0.50000	4	0,m_y,0	1.98(7)	1.98
Mn1_2	Mn	0.42337	0.50000	4	0,m_y,0	1.98	1.98
Mn2_1	Mn	0.34057	0.00000	4	0,m_y,0	-2.43(5)	2.43
Mn2_2	Mn	0.15943	0.00000	4	0,m_y,0	-2.43	2.43
Mn3	Mn	0.25000	0.50000	4	0,m_y,0	2.48(9)	2.48

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
V1	V	0.18922	0.00000	0.05513	8
O1	O	0.37210	0.00000	0.11650	8
O2_1	O	0.36690	0.32200	0.11810	8
O2_2	O	0.63310	0.67800	0.88190	8
O3	O	0.12560	0.00000	0.33580	8
O4_1	O	0.60660	0.08750	0.36450	8
O4_2	O	0.39340	0.91250	0.63550	8
H1_1	H	0.70000	0.08550	0.37700	8
H1_2	H	0.30000	0.91450	0.62300	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	0.00000	0.07663	0.50000	0,m_y,0	0.00000	1.98000	0.00000
2	0.50000	0.17337	0.50000	0,m_y,0	0.00000	1.98000	0.00000
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3	0.00000	0.57663	0.50000	0,-m_y,0	0.00000	-1.98000	0.00000
4	0.50000	0.67337	0.50000	0,-m_y,0	0.00000	-1.98000	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	0.00000	0.42337	0.50000	0,m_y,0	0.00000	1.98000	0.00000
2	0.50000	0.82663	0.50000	0,m_y,0	0.00000	1.98000	0.00000
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3	0.00000	0.92337	0.50000	0,-m_y,0	0.00000	-1.98000	0.00000
4	0.50000	0.32663	0.50000	0,-m_y,0	0.00000	-1.98000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.34057	0.00000	0,m_y,0	0.00000	-2.43000	0.00000
2	0.50000	0.90943	0.00000	0,m_y,0	0.00000	-2.43000	0.00000
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3	0.00000	0.84057	0.00000	0,-m_y,0	0.00000	2.43000	0.00000
4	0.50000	0.40943	0.00000	0,-m_y,0	0.00000	2.43000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.15943	0.00000	0,m_y,0	0.00000	-2.43000	0.00000
2	0.50000	0.09057	0.00000	0,m_y,0	0.00000	-2.43000	0.00000
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3	0.00000	0.65943	0.00000	0,-m_y,0	0.00000	2.43000	0.00000
4	0.50000	0.59057	0.00000	0,-m_y,0	0.00000	2.43000	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	0.00000	0.25000	0.50000	0,m_y,0	0.00000	2.48000	0.00000
2	0.50000	0.00000	0.50000	0,m_y,0	0.00000	2.48000	0.00000
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3	0.00000	0.75000	0.50000	0,-m_y,0	0.00000	-2.48000	0.00000
4	0.50000	0.50000	0.50000	0,-m_y,0	0.00000	-2.48000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom V1:

Atom	x	y	z
1	0.18922	0.00000	0.05513
2	0.81078	0.00000	0.94487
3	0.31078	0.25000	0.94487
4	0.68922	0.25000	0.05513
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5	0.18922	0.50000	0.05513
6	0.81078	0.50000	0.94487
7	0.31078	0.75000	0.94487
8	0.68922	0.75000	0.05513

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

Atom	x	y	z
1	0.37210	0.00000	0.11650
2	0.62790	0.00000	0.88350
3	0.12790	0.25000	0.88350
4	0.87210	0.25000	0.11650
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5	0.37210	0.50000	0.11650
6	0.62790	0.50000	0.88350
7	0.12790	0.75000	0.88350
8	0.87210	0.75000	0.11650

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

Atom	x	y	z
1	0.36690	0.32200	0.11810
2	0.63310	0.32200	0.88190
3	0.13310	0.92800	0.88190
4	0.86690	0.92800	0.11810
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5	0.36690	0.82200	0.11810
6	0.63310	0.82200	0.88190
7	0.13310	0.42800	0.88190
8	0.86690	0.42800	0.11810

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

Atom	x	y	z
1	0.63310	0.67800	0.88190
2	0.36690	0.67800	0.11810
3	0.86690	0.57200	0.11810
4	0.13310	0.57200	0.88190
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5	0.63310	0.17800	0.88190
6	0.36690	0.17800	0.11810
7	0.86690	0.07200	0.11810
8	0.13310	0.07200	0.88190

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

Atom	x	y	z
1	0.12560	0.00000	0.33580
2	0.87440	0.00000	0.66420
3	0.37440	0.25000	0.66420
4	0.62560	0.25000	0.33580
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5	0.12560	0.50000	0.33580
6	0.87440	0.50000	0.66420
7	0.37440	0.75000	0.66420
8	0.62560	0.75000	0.33580

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

Atom	x	y	z
1	0.60660	0.08750	0.36450
2	0.39340	0.08750	0.63550
3	0.89340	0.16250	0.63550
4	0.10660	0.16250	0.36450
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5	0.60660	0.58750	0.36450
6	0.39340	0.58750	0.63550
7	0.89340	0.66250	0.63550
8	0.10660	0.66250	0.36450

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

Atom	x	y	z
1	0.39340	0.91250	0.63550
2	0.60660	0.91250	0.36450
3	0.10660	0.33750	0.36450
4	0.89340	0.33750	0.63550
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5	0.39340	0.41250	0.63550
6	0.60660	0.41250	0.36450
7	0.10660	0.83750	0.36450
8	0.89340	0.83750	0.63550

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.70000	0.08550	0.37700
2	0.30000	0.08550	0.62300
3	0.80000	0.16450	0.62300
4	0.20000	0.16450	0.37700
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5	0.70000	0.58550	0.37700
6	0.30000	0.58550	0.62300
7	0.80000	0.66450	0.62300
8	0.20000	0.66450	0.37700

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.30000	0.91450	0.62300
2	0.70000	0.91450	0.37700
3	0.20000	0.33550	0.37700
4	0.80000	0.33550	0.62300
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5	0.30000	0.41450	0.62300
6	0.70000	0.41450	0.37700
7	0.20000	0.83550	0.37700
8	0.80000	0.83550	0.62300

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Label	Atom type	y	z	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1_1	Mn	0.07663	0.50000	4	0,m_y,0	1.98(7)	1.98
Mn1_2	Mn	0.42337	0.50000	4	0,m_y,0	1.98	1.98
Mn2_1	Mn	0.34057	0.00000	4	0,m_y,0	-2.43(5)	2.43
Mn2_2	Mn	0.15943	0.00000	4	0,m_y,0	-2.43	2.43
Mn3	Mn	0.25000	0.50000	4	0,m_y,0	2.48(9)	2.48

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mLD1	2	1	special	primary	5

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