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,-y,z,+1	{ 2₀₀₁ \| 0 }
3	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
4	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
5	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	y,x,z,-1	{ m'_1-10 \| 0 }
8	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
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9	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
10	-x,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 0 1/2 1/2 }
11	y,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 0 1/2 1/2 }
12	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
13	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
14	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
15	y,x+1/2,z+1/2,-1	{ m'_1-10 \| 0 1/2 1/2 }
16	-y,-x+1/2,z+1/2,-1	{ m'₁₁₀ \| 0 1/2 1/2 }
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17	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
18	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
19	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
20	-y+1/2,x,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 0 1/2 }
21	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
22	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
23	y+1/2,x,z+1/2,-1	{ m'_1-10 \| 1/2 0 1/2 }
24	-y+1/2,-x,z+1/2,-1	{ m'₁₁₀ \| 1/2 0 1/2 }
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25	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
26	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
27	y+1/2,-x+1/2,-z,+1	{ -4⁺₀₀₁ \| 1/2 1/2 0 }
28	-y+1/2,x+1/2,-z,+1	{ -4^-₀₀₁ \| 1/2 1/2 0 }
29	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
30	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
31	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 0 }
32	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.75000	0.75000	0.75000	4	0,0,m_z	0.0	0.0	-2.54(16)	2.54
Cr1	Cr	0.37260	0.37260	0.37260	16	m_x,m_x,m_z	0.0	0.0	0.28(11)	0.28

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.00000	0.00000	0.00000	4
O1	O	0.13720	0.13720	0.13720	16
O2	O	0.61710	0.61710	0.61710	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:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.75000	0,0,m_z	0.00000	0.00000	-2.54000
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2	0.75000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	-2.54000
(1/2,0,1/2) + set click here to show and hide
3	0.25000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	-2.54000
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4	0.25000	0.25000	0.75000	0,0,m_z	0.00000	0.00000	-2.54000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.37260	0.37260	0.37260	m_x,m_x,m_z	0.00000	0.00000	0.28000
2	0.62740	0.62740	0.37260	-m_x,-m_x,m_z	0.00000	0.00000	0.28000
3	0.37260	0.62740	0.62740	-m_x,m_x,m_z	0.00000	0.00000	0.28000
4	0.62740	0.37260	0.62740	m_x,-m_x,m_z	0.00000	0.00000	0.28000
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5	0.37260	0.87260	0.87260	m_x,m_x,m_z	0.00000	0.00000	0.28000
6	0.62740	0.12740	0.87260	-m_x,-m_x,m_z	0.00000	0.00000	0.28000
7	0.37260	0.12740	0.12740	-m_x,m_x,m_z	0.00000	0.00000	0.28000
8	0.62740	0.87260	0.12740	m_x,-m_x,m_z	0.00000	0.00000	0.28000
(1/2,0,1/2) + set click here to show and hide
9	0.87260	0.37260	0.87260	m_x,m_x,m_z	0.00000	0.00000	0.28000
10	0.12740	0.62740	0.87260	-m_x,-m_x,m_z	0.00000	0.00000	0.28000
11	0.87260	0.62740	0.12740	-m_x,m_x,m_z	0.00000	0.00000	0.28000
12	0.12740	0.37260	0.12740	m_x,-m_x,m_z	0.00000	0.00000	0.28000
(1/2,1/2,0) + set click here to show and hide
13	0.87260	0.87260	0.37260	m_x,m_x,m_z	0.00000	0.00000	0.28000
14	0.12740	0.12740	0.37260	-m_x,-m_x,m_z	0.00000	0.00000	0.28000
15	0.87260	0.12740	0.62740	-m_x,m_x,m_z	0.00000	0.00000	0.28000
16	0.12740	0.87260	0.62740	m_x,-m_x,m_z	0.00000	0.00000	0.28000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1:

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

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

Atom	x	y	z
1	0.13720	0.13720	0.13720
2	0.86280	0.86280	0.13720
3	0.13720	0.86280	0.86280
4	0.86280	0.13720	0.86280
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5	0.13720	0.63720	0.63720
6	0.86280	0.36280	0.63720
7	0.13720	0.36280	0.36280
8	0.86280	0.63720	0.36280
(1/2,0,1/2) + set click here to show and hide
9	0.63720	0.13720	0.63720
10	0.36280	0.86280	0.63720
11	0.63720	0.86280	0.36280
12	0.36280	0.13720	0.36280
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13	0.63720	0.63720	0.13720
14	0.36280	0.36280	0.13720
15	0.63720	0.36280	0.86280
16	0.36280	0.63720	0.86280

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.61710	0.61710	0.61710
2	0.38290	0.38290	0.61710
3	0.61710	0.38290	0.38290
4	0.38290	0.61710	0.38290
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5	0.61710	0.11710	0.11710
6	0.38290	0.88290	0.11710
7	0.61710	0.88290	0.88290
8	0.38290	0.11710	0.88290
(1/2,0,1/2) + set click here to show and hide
9	0.11710	0.61710	0.11710
10	0.88290	0.38290	0.11710
11	0.11710	0.38290	0.88290
12	0.88290	0.61710	0.88290
(1/2,1/2,0) + set click here to show and hide
13	0.11710	0.11710	0.61710
14	0.88290	0.88290	0.61710
15	0.11710	0.88290	0.38290
16	0.88290	0.11710	0.38290

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.75000	0.75000	0.75000	4	0,0,m_z	0.0	0.0	-2.54(16)	2.54
Cr1	Cr	0.37260	0.37260	0.37260	16	m_x,m_x,m_z	0.0	0.0	0.28(11)	0.28

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5	3	3	special	primary	3

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