MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

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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	{ -1 \| 0 }
3	x-y+1/3,-y+2/3,-z+1/6,-1	{ 2'₁₀₀ \| 1/3 2/3 1/6 }
4	-x+y+1/3,y+2/3,z+1/6,-1	{ m'₁₀₀ \| 1/3 2/3 1/6 }
(2/3,1/3,1/3) + set click here to show and hide
5	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
6	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
7	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
8	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
(1/3,2/3,2/3) + set click here to show and hide
9	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
10	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
11	x-y+2/3,-y+1/3,-z+5/6,-1	{ 2'₁₀₀ \| 2/3 1/3 5/6 }
12	-x+y+2/3,y+1/3,z+5/6,-1	{ m'₁₀₀ \| 2/3 1/3 5/6 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Os	Os	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	2.2	0.0	0.0	2.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.64600	0.00000	0.25000	6
Ca2	Ca	0.00000	0.64600	0.25000	12
O1	O	0.02810	0.84380	0.39420	12
O2	O	-0.84380	-0.8157	0.39420	12
O3	O	0.8157	-0.02810	0.39420	12
Li	Li	0.00000	0.00000	0.25000	6

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 Os:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.20000	0.00000	0.00000
2	0.33333	0.66667	0.16667	-m_x+m_y,m_y,m_z	-2.20000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.33333	m_x,m_y,m_z	2.20000	0.00000	0.00000
4	0.00000	0.00000	0.50000	-m_x+m_y,m_y,m_z	-2.20000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.66667	m_x,m_y,m_z	2.20000	0.00000	0.00000
6	0.66667	0.33333	0.83333	-m_x+m_y,m_y,m_z	-2.20000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

Atom	x	y	z
1	0.64600	0.00000	0.25000
2	0.35400	0.00000	0.75000
(2/3,1/3,1/3) + set click here to show and hide
3	0.31267	0.33333	0.58333
4	0.02067	0.33333	0.08333
(1/3,2/3,2/3) + set click here to show and hide
5	0.97933	0.66667	0.91667
6	0.68733	0.66667	0.41667

Set of atoms in the unit cell related by symmetry with the atom Ca2:

Atom	x	y	z
1	0.00000	0.64600	0.25000
2	0.00000	0.35400	0.75000
3	0.68733	0.02067	0.91667
4	0.97933	0.31267	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.97933	0.58333
6	0.66667	0.68733	0.08333
7	0.35400	0.35400	0.25000
8	0.64600	0.64600	0.75000
(1/3,2/3,2/3) + set click here to show and hide
9	0.33333	0.31267	0.91667
10	0.33333	0.02067	0.41667
11	0.02067	0.68733	0.58333
12	0.31267	0.97933	0.08333

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

Atom	x	y	z
1	0.02810	0.84380	0.39420
2	0.97190	0.15620	0.60580
3	0.51763	0.82287	0.77247
4	0.14903	0.51047	0.56087
(2/3,1/3,1/3) + set click here to show and hide
5	0.69477	0.17713	0.72753
6	0.63857	0.48953	0.93913
7	0.18430	0.15620	0.10580
8	0.81570	0.84380	0.89420
(1/3,2/3,2/3) + set click here to show and hide
9	0.36143	0.51047	0.06087
10	0.30523	0.82287	0.27247
11	0.85097	0.48953	0.43913
12	0.48237	0.17713	0.22753

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

Atom	x	y	z
1	0.15620	0.18430	0.39420
2	0.84380	0.81570	0.60580
3	0.30523	0.48237	0.77247
4	0.36143	0.85097	0.56087
(2/3,1/3,1/3) + set click here to show and hide
5	0.82287	0.51763	0.72753
6	0.51047	0.14903	0.93913
7	0.97190	0.81570	0.10580
8	0.02810	0.18430	0.89420
(1/3,2/3,2/3) + set click here to show and hide
9	0.48953	0.85097	0.06087
10	0.17713	0.48237	0.27247
11	0.63857	0.14903	0.43913
12	0.69477	0.51763	0.22753

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

Atom	x	y	z
1	0.81570	0.97190	0.39420
2	0.18430	0.02810	0.60580
3	0.17713	0.69477	0.77247
4	0.48953	0.63857	0.56087
(2/3,1/3,1/3) + set click here to show and hide
5	0.48237	0.30523	0.72753
6	0.85097	0.36143	0.93913
7	0.84380	0.02810	0.10580
8	0.15620	0.97190	0.89420
(1/3,2/3,2/3) + set click here to show and hide
9	0.14903	0.63857	0.06087
10	0.51763	0.69477	0.27247
11	0.51047	0.36143	0.43913
12	0.82287	0.30523	0.22753

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

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.58333
4	0.66667	0.33333	0.08333
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.91667
6	0.33333	0.66667	0.41667

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Os	Os	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	2.2	0.0	0.0	2.20

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