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

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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\|
Ru1	Ru	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	2.8(1)	0.0	0.0	2.80

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1_1	Ca	0.35696	0.00000	0.25000	6
Ca1_2	Ca	0.00000	0.35696	0.25000	12
Li1	Li	0.00000	0.00000	0.25000	6
O1_1	O	0.18345	0.02719	0.10572	12
O1_2	O	0.97281	0.15626	0.10572	12
O1_3	O	0.84374	0.81655	0.10572	12

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 Ru1:

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	2.80000	0.00000	0.00000
2	0.33333	0.66667	0.16667	-m_x+m_y,m_y,m_z	-2.80000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	m_x,m_y,m_z	2.80000	0.00000	0.00000
4	0.66667	0.33333	0.83333	-m_x+m_y,m_y,m_z	-2.80000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	m_x,m_y,m_z	2.80000	0.00000	0.00000
6	0.00000	0.00000	0.50000	-m_x+m_y,m_y,m_z	-2.80000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.35696	0.00000	0.25000
2	0.64304	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.69029	0.66667	0.91667
4	0.97637	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.02363	0.33333	0.58333
6	0.30971	0.33333	0.08333

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.00000	0.35696	0.25000
2	0.00000	0.64304	0.75000
3	0.97637	0.30971	0.91667
4	0.69029	0.02363	0.41667
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.02363	0.91667
6	0.33333	0.30971	0.41667
7	0.30971	0.97637	0.58333
8	0.02363	0.69029	0.08333
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.69029	0.58333
10	0.66667	0.97637	0.08333
11	0.64304	0.64304	0.25000
12	0.35696	0.35696	0.75000

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

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

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

Atom	x	y	z
1	0.18345	0.02719	0.10572
2	0.81655	0.97281	0.89428
3	0.48959	0.63948	0.06095
4	0.17707	0.69386	0.27239
(1/3,2/3,2/3) + set click here to show and hide
5	0.51678	0.69386	0.77239
6	0.14988	0.63948	0.56095
7	0.82293	0.30614	0.72761
8	0.51041	0.36052	0.93905
(2/3,1/3,1/3) + set click here to show and hide
9	0.85012	0.36052	0.43905
10	0.48322	0.30614	0.22761
11	0.15626	0.97281	0.39428
12	0.84374	0.02719	0.60572

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

Atom	x	y	z
1	0.97281	0.15626	0.10572
2	0.02719	0.84374	0.89428
3	0.14988	0.51041	0.06095
4	0.51678	0.82293	0.27239
(1/3,2/3,2/3) + set click here to show and hide
5	0.30614	0.82293	0.77239
6	0.36052	0.51041	0.56095
7	0.48322	0.17707	0.72761
8	0.85012	0.48959	0.93905
(2/3,1/3,1/3) + set click here to show and hide
9	0.63948	0.48959	0.43905
10	0.69386	0.17707	0.22761
11	0.81655	0.84374	0.39428
12	0.18345	0.15626	0.60572

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.84374	0.81655	0.10572
2	0.15626	0.18345	0.89428
3	0.36052	0.85012	0.06095
4	0.30614	0.48322	0.27239
(1/3,2/3,2/3) + set click here to show and hide
5	0.17707	0.48322	0.77239
6	0.48959	0.85012	0.56095
7	0.69386	0.51678	0.72761
8	0.63948	0.14988	0.93905
(2/3,1/3,1/3) + set click here to show and hide
9	0.51041	0.14988	0.43905
10	0.82293	0.51678	0.22761
11	0.02719	0.18345	0.39428
12	0.97281	0.81655	0.60572

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ru1	Ru	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	2.8(1)	0.0	0.0	2.80

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