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\|
Dy1	Dy	0.28891	0.125	0.11719	8	m_x,m_y,m_z	0.10(3)	0.0	0.10
Dy2	Dy	0.07433	0.125	0.39684	8	m_x,m_y,m_z	2.69(2)	1.33(5)	3.00
Cu1	Cu	0.66004	0.125	0.7115	8	m_x,m_y,m_z	-0.42(3)	0.37(7)	0.56

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.90746	0.125	0.9288	8
O1_1	O	0.43322	0.9959	0.16862	8
O1_2	O	0.93322	0.2541	0.33138	8
O2_1	O	0.22816	0.75285	0.3552	8
O2_2	O	0.72816	0.49715	0.1448	8
O3	O	0.1005	0.125	0.0837	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 Dy1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.28891	0.12500	0.11719	m_x,m_y,m_z	0.10000	0.00000	0.00000
2	0.21109	0.37500	0.61719	-m_x,-m_y,m_z	-0.10000	0.00000	0.00000
3	0.71109	0.87500	0.88281	m_x,m_y,m_z	0.10000	0.00000	0.00000
4	0.78891	0.62500	0.38281	-m_x,-m_y,m_z	-0.10000	0.00000	0.00000
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5	0.28891	0.62500	0.11719	-m_x,-m_y,-m_z	-0.10000	0.00000	0.00000
6	0.21109	0.87500	0.61719	m_x,m_y,-m_z	0.10000	0.00000	0.00000
7	0.71109	0.37500	0.88281	-m_x,-m_y,-m_z	-0.10000	0.00000	0.00000
8	0.78891	0.12500	0.38281	m_x,m_y,-m_z	0.10000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Dy2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.07433	0.12500	0.39684	m_x,m_y,m_z	2.69000	0.00000	1.33000
2	0.42567	0.37500	0.89684	-m_x,-m_y,m_z	-2.69000	0.00000	1.33000
3	0.92567	0.87500	0.60316	m_x,m_y,m_z	2.69000	0.00000	1.33000
4	0.57433	0.62500	0.10316	-m_x,-m_y,m_z	-2.69000	0.00000	1.33000
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5	0.07433	0.62500	0.39684	-m_x,-m_y,-m_z	-2.69000	0.00000	-1.33000
6	0.42567	0.87500	0.89684	m_x,m_y,-m_z	2.69000	0.00000	-1.33000
7	0.92567	0.37500	0.60316	-m_x,-m_y,-m_z	-2.69000	0.00000	-1.33000
8	0.57433	0.12500	0.10316	m_x,m_y,-m_z	2.69000	0.00000	-1.33000

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	0.66004	0.12500	0.71150	m_x,m_y,m_z	-0.42000	0.00000	0.37000
2	0.83996	0.37500	0.21150	-m_x,-m_y,m_z	0.42000	0.00000	0.37000
3	0.33996	0.87500	0.28850	m_x,m_y,m_z	-0.42000	0.00000	0.37000
4	0.16004	0.62500	0.78850	-m_x,-m_y,m_z	0.42000	0.00000	0.37000
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5	0.66004	0.62500	0.71150	-m_x,-m_y,-m_z	0.42000	0.00000	-0.37000
6	0.83996	0.87500	0.21150	m_x,m_y,-m_z	-0.42000	0.00000	-0.37000
7	0.33996	0.37500	0.28850	-m_x,-m_y,-m_z	0.42000	0.00000	-0.37000
8	0.16004	0.12500	0.78850	m_x,m_y,-m_z	-0.42000	0.00000	-0.37000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.90746	0.12500	0.92880
2	0.59254	0.37500	0.42880
3	0.09254	0.87500	0.07120
4	0.40746	0.62500	0.57120
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5	0.90746	0.62500	0.92880
6	0.59254	0.87500	0.42880
7	0.09254	0.37500	0.07120
8	0.40746	0.12500	0.57120

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

Atom	x	y	z
1	0.43322	0.99590	0.16862
2	0.06678	0.50410	0.66862
3	0.56678	0.00410	0.83138
4	0.93322	0.49590	0.33138
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5	0.43322	0.49590	0.16862
6	0.06678	0.00410	0.66862
7	0.56678	0.50410	0.83138
8	0.93322	0.99590	0.33138

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

Atom	x	y	z
1	0.93322	0.25410	0.33138
2	0.56678	0.24590	0.83138
3	0.06678	0.74590	0.66862
4	0.43322	0.75410	0.16862
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5	0.93322	0.75410	0.33138
6	0.56678	0.74590	0.83138
7	0.06678	0.24590	0.66862
8	0.43322	0.25410	0.16862

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

Atom	x	y	z
1	0.22816	0.75285	0.35520
2	0.27184	0.74715	0.85520
3	0.77184	0.24715	0.64480
4	0.72816	0.25285	0.14480
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5	0.22816	0.25285	0.35520
6	0.27184	0.24715	0.85520
7	0.77184	0.74715	0.64480
8	0.72816	0.75285	0.14480

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

Atom	x	y	z
1	0.72816	0.49715	0.14480
2	0.77184	0.00285	0.64480
3	0.27184	0.50285	0.85520
4	0.22816	0.99715	0.35520
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5	0.72816	0.99715	0.14480
6	0.77184	0.50285	0.64480
7	0.27184	0.00285	0.85520
8	0.22816	0.49715	0.35520

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

Atom	x	y	z
1	0.10050	0.12500	0.08370
2	0.39950	0.37500	0.58370
3	0.89950	0.87500	0.91630
4	0.60050	0.62500	0.41630
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5	0.10050	0.62500	0.08370
6	0.39950	0.87500	0.58370
7	0.89950	0.37500	0.91630
8	0.60050	0.12500	0.41630

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Dy1	Dy	0.28891	0.125	0.11719	8	m_x,m_y,m_z	0.10(3)	0.0	0.10
Dy2	Dy	0.07433	0.125	0.39684	8	m_x,m_y,m_z	2.69(2)	1.33(5)	3.00
Cu1	Cu	0.66004	0.125	0.7115	8	m_x,m_y,m_z	-0.42(3)	0.37(7)	0.56

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mY1	2	2	special	primary	9

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