MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
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5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x,-y+1/2,-z,-1	{ -1' \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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
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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_z	\|M\|
Ho1	Ho	0.28776(11)	0.12500	0.1159(2)	8	m_x,m_y,m_z	0.02(3)	0.49(6)	0.49
Ho2	Ho	0.07428(13)	0.12500	0.39570(20)	8	m_x,m_y,m_z	1.84(7)	1.32(6)	2.26
Cu1	Cu	0.66042(15)	0.12500	0.7115(2)	8	m_x,m_y,m_z	-0.34(4)	0.28(4)	0.44

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.9051(2)	0.12500	0.9280(3)	8
O1_1	O	0.43264(14)	0.99660(14)	0.16683(15)	8
O1_2	O	0.93264(14)	0.25340(14)	0.33317(15)	8
O2_1	O	0.22769(11)	0.75297(17)	0.3560(2)	8
O2_2	O	0.72769(11)	0.49703(17)	0.1440(2)	8
O3	O	0.10116(20)	0.12500	0.0817(3)	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 Ho1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.28776	0.12500	0.11590	m_x,m_y,m_z	0.02000	0.00000	0.49000
2	0.21224	0.37500	0.61590	-m_x,-m_y,m_z	-0.02000	0.00000	0.49000
3	0.71224	0.87500	0.88410	m_x,m_y,m_z	0.02000	0.00000	0.49000
4	0.78776	0.62500	0.38410	-m_x,-m_y,m_z	-0.02000	0.00000	0.49000
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5	0.28776	0.62500	0.11590	-m_x,-m_y,-m_z	-0.02000	0.00000	-0.49000
6	0.21224	0.87500	0.61590	m_x,m_y,-m_z	0.02000	0.00000	-0.49000
7	0.71224	0.37500	0.88410	-m_x,-m_y,-m_z	-0.02000	0.00000	-0.49000
8	0.78776	0.12500	0.38410	m_x,m_y,-m_z	0.02000	0.00000	-0.49000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ho2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.07428	0.12500	0.39570	m_x,m_y,m_z	1.84000	0.00000	1.32000
2	0.42572	0.37500	0.89570	-m_x,-m_y,m_z	-1.84000	0.00000	1.32000
3	0.92572	0.87500	0.60430	m_x,m_y,m_z	1.84000	0.00000	1.32000
4	0.57428	0.62500	0.10430	-m_x,-m_y,m_z	-1.84000	0.00000	1.32000
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5	0.07428	0.62500	0.39570	-m_x,-m_y,-m_z	-1.84000	0.00000	-1.32000
6	0.42572	0.87500	0.89570	m_x,m_y,-m_z	1.84000	0.00000	-1.32000
7	0.92572	0.37500	0.60430	-m_x,-m_y,-m_z	-1.84000	0.00000	-1.32000
8	0.57428	0.12500	0.10430	m_x,m_y,-m_z	1.84000	0.00000	-1.32000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.66042	0.12500	0.71150	m_x,m_y,m_z	-0.34000	0.00000	0.28000
2	0.83958	0.37500	0.21150	-m_x,-m_y,m_z	0.34000	0.00000	0.28000
3	0.33958	0.87500	0.28850	m_x,m_y,m_z	-0.34000	0.00000	0.28000
4	0.16042	0.62500	0.78850	-m_x,-m_y,m_z	0.34000	0.00000	0.28000
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5	0.66042	0.62500	0.71150	-m_x,-m_y,-m_z	0.34000	0.00000	-0.28000
6	0.83958	0.87500	0.21150	m_x,m_y,-m_z	-0.34000	0.00000	-0.28000
7	0.33958	0.37500	0.28850	-m_x,-m_y,-m_z	0.34000	0.00000	-0.28000
8	0.16042	0.12500	0.78850	m_x,m_y,-m_z	-0.34000	0.00000	-0.28000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.90510	0.12500	0.92800
2	0.59490	0.37500	0.42800
3	0.09490	0.87500	0.07200
4	0.40510	0.62500	0.57200
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5	0.90510	0.62500	0.92800
6	0.59490	0.87500	0.42800
7	0.09490	0.37500	0.07200
8	0.40510	0.12500	0.57200

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

Atom	x	y	z
1	0.43264	0.99660	0.16683
2	0.06736	0.50340	0.66683
3	0.56736	0.00340	0.83317
4	0.93264	0.49660	0.33317
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5	0.43264	0.49660	0.16683
6	0.06736	0.00340	0.66683
7	0.56736	0.50340	0.83317
8	0.93264	0.99660	0.33317

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

Atom	x	y	z
1	0.93264	0.25340	0.33317
2	0.56736	0.24660	0.83317
3	0.06736	0.74660	0.66683
4	0.43264	0.75340	0.16683
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5	0.93264	0.75340	0.33317
6	0.56736	0.74660	0.83317
7	0.06736	0.24660	0.66683
8	0.43264	0.25340	0.16683

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

Atom	x	y	z
1	0.22769	0.75297	0.35600
2	0.27231	0.74703	0.85600
3	0.77231	0.24703	0.64400
4	0.72769	0.25297	0.14400
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5	0.22769	0.25297	0.35600
6	0.27231	0.24703	0.85600
7	0.77231	0.74703	0.64400
8	0.72769	0.75297	0.14400

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

Atom	x	y	z
1	0.72769	0.49703	0.14400
2	0.77231	0.00297	0.64400
3	0.27231	0.50297	0.85600
4	0.22769	0.99703	0.35600
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5	0.72769	0.99703	0.14400
6	0.77231	0.50297	0.64400
7	0.27231	0.00297	0.85600
8	0.22769	0.49703	0.35600

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

Atom	x	y	z
1	0.10116	0.12500	0.08170
2	0.39884	0.37500	0.58170
3	0.89884	0.87500	0.91830
4	0.60116	0.62500	0.41830
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5	0.10116	0.62500	0.08170
6	0.39884	0.87500	0.58170
7	0.89884	0.37500	0.91830
8	0.60116	0.12500	0.41830

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Ho1	Ho	0.28776(11)	0.12500	0.1159(2)	8	m_x,m_y,m_z	0.02(3)	0.49(6)	0.49
Ho2	Ho	0.07428(13)	0.12500	0.39570(20)	8	m_x,m_y,m_z	1.84(7)	1.32(6)	2.26
Cu1	Cu	0.66042(15)	0.12500	0.7115(2)	8	m_x,m_y,m_z	-0.34(4)	0.28(4)	0.44

label	dim. small irrep	dim. full irrep	action	number of modes
mY1	2	2	primary	3

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