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,-2x+y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
3	x,2x-y,-z+1/2,+1	{ 2₁₁₀ \| 0 0 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,2x-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
7	-x,-2x+y,z+1/2,+1	{ m₁₁₀ \| 0 0 1/2 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
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9	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
10	-x,-2x+y,-z,-1	{ 2'₀₁₀ \| 0 }
11	x+1/2,2x-y,-z+1/2,-1	{ 2'₁₁₀ \| 1/2 0 1/2 }
12	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
13	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
14	x,2x-y,z,-1	{ m'₀₁₀ \| 0 }
15	-x+1/2,-2x+y,z+1/2,-1	{ m'₁₁₀ \| 1/2 0 1/2 }
16	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-2x+y,-z,+1	2₀₁₀
3	x,2x-y,-z,+1	2₁₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	x,2x-y,z,+1	m₀₁₀
7	-x,-2x+y,z,+1	m₁₁₀
8	x,y,-z,+1	m₀₀₁
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9	x,y,z,-1	1'
10	-x,-2x+y,-z,-1	2'₀₁₀
11	x,2x-y,-z,-1	2'₁₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	x,2x-y,z,-1	m'₀₁₀
15	-x,-2x+y,z,-1	m'₁₁₀
16	x,y,-z,-1	m'₀₀₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	0.000000	0.000000	0.000000	4	m_x,m_x,m_z	1.432	1.432	4.63(2)	4.85
Ru1	Ru	0.166667	0.666667	0.1631(3)	8	m_x,m_x,m_z	-0.237	-0.237	-0.50(1)	0.55

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.000000	0.000000	0.250000	4
Ba2	Ba	0.166667	0.666667	0.9069(4)	8
O1_1	O	0.24895(35)	0.9958(14)	0.250000	8
O1_2	O	0.00210(70)	0.50210(70)	0.250000	4
O2_1	O	0.08775(35)	0.3510(14)	0.4126(4)	16
O2_2	O	0.32450(35)	0.82450(70)	0.4126(4)	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 Er1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_x,m_z	1.43200	1.43200	4.63000
2	0.00000	0.00000	0.50000	m_x,0,-m_z	1.43200	0.00000	-4.63000
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3	0.50000	0.00000	0.00000	-m_x,-m_x,-m_z	-1.43200	-1.43200	-4.63000
4	0.50000	0.00000	0.50000	-m_x,0,m_z	-1.43200	0.00000	4.63000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ru1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.16310	m_x,m_x,m_z	-0.23700	-0.23700	-0.50000
2	0.33333	0.33333	0.83690	-m_x,0,-m_z	0.23700	0.00000	0.50000
3	0.16667	0.66667	0.33690	m_x,0,-m_z	-0.23700	0.00000	0.50000
4	0.33333	0.33333	0.66310	-m_x,-m_x,m_z	0.23700	0.23700	-0.50000
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5	0.66667	0.66667	0.16310	-m_x,-m_x,-m_z	0.23700	0.23700	0.50000
6	0.83333	0.33333	0.83690	m_x,0,m_z	-0.23700	0.00000	-0.50000
7	0.66667	0.66667	0.33690	-m_x,0,m_z	0.23700	0.00000	-0.50000
8	0.83333	0.33333	0.66310	m_x,m_x,-m_z	-0.23700	-0.23700	0.50000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.50000	0.00000	0.75000
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3	0.50000	0.00000	0.25000
4	0.00000	0.00000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ba2:

Atom	x	y	z
1	0.16667	0.66667	0.90690
2	0.33333	0.33333	0.09310
3	0.16667	0.66667	0.59310
4	0.33333	0.33333	0.40690
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5	0.66667	0.66667	0.90690
6	0.83333	0.33333	0.09310
7	0.66667	0.66667	0.59310
8	0.83333	0.33333	0.40690

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

Atom	x	y	z
1	0.24895	0.99580	0.25000
2	0.25105	0.49790	0.75000
3	0.24895	0.50210	0.25000
4	0.25105	0.00420	0.75000
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5	0.74895	0.99580	0.25000
6	0.75105	0.49790	0.75000
7	0.74895	0.50210	0.25000
8	0.75105	0.00420	0.75000

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

Atom	x	y	z
1	0.00210	0.50210	0.25000
2	0.49790	0.49790	0.75000
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3	0.50210	0.50210	0.25000
4	0.99790	0.49790	0.75000

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

Atom	x	y	z
1	0.08775	0.35100	0.41260
2	0.41225	0.17550	0.58740
3	0.08775	0.82450	0.08740
4	0.41225	0.64900	0.91260
5	0.91225	0.64900	0.58740
6	0.58775	0.82450	0.41260
7	0.91225	0.17550	0.91260
8	0.58775	0.35100	0.08740
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9	0.58775	0.35100	0.41260
10	0.91225	0.17550	0.58740
11	0.58775	0.82450	0.08740
12	0.91225	0.64900	0.91260
13	0.41225	0.64900	0.58740
14	0.08775	0.82450	0.41260
15	0.41225	0.17550	0.91260
16	0.08775	0.35100	0.08740

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

Atom	x	y	z
1	0.32450	0.82450	0.41260
2	0.17550	0.17550	0.58740
3	0.32450	0.82450	0.08740
4	0.17550	0.17550	0.91260
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5	0.82450	0.82450	0.41260
6	0.67550	0.17550	0.58740
7	0.82450	0.82450	0.08740
8	0.67550	0.17550	0.91260

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	0.000000	0.000000	0.000000	4	m_x,m_x,m_z	1.432	1.432	4.63(2)	4.85
Ru1	Ru	0.166667	0.666667	0.1631(3)	8	m_x,m_x,m_z	-0.237	-0.237	-0.50(1)	0.55

label	dim. small irrep	dim. full irrep	action	number of modes
mM4+	1	3	primary	6

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