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):

a	b	c
1	0	0	a_p
0	1	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

[Hide]

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,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
5	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
6	-x+1/2,-y,z,-1	{ 2'₀₀₁ \| 1/2 0 0 }
7	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
8	x+1/2,y,-z,-1	{ m'₀₀₁ \| 1/2 0 0 }

[Hide]

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

a_s	b_s	c_s
1	0	0	a
0	1	0	b
0	0	1	c

origin shift
0	a
0	b
0	c

[Hide]

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,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

[Hide]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.25371	0.25000	0.25000	1.	4	0,m_y,m_z	0.0	0.0	2.97(3)	2.97

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
O1	O	0.25671	0.40566	0.36555	1.	8
O2	O	0.40688	0.18273	0.41332	1.	8
O3	O	0.56460	0.19227	0.61190	1.	8
C1	C	0.25000	0.00000	0.19700	1.	4
H1	H	0.25000	0.00000	0.30140	1.	4
C2	C	0.52340	0.22225	0.48350	1.	8
H2	H	0.58410	0.27830	0.43660	1.	8
C3	C	0.25000	0.00000	0.74320	1.	4
N1	N	0.34040	0.42696	0.68355	1.	8
H3	H	0.34070	0.42670	0.58700	1.	8
H4	H	0.39920	0.37950	0.73220	1.	8
N2	N	0.25000	0.00000	0.59480	1.	4
H5	H	0.30890	0.45240	0.95340	0.5	8
H6	H	0.19110	0.54760	0.95340	0.5	8

[Show all atoms in unit cell and their moment relations]

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 Co1:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.25371	0.25000	0.25000	0,m_y,m_z	2.97000
2	0.24629	0.75000	0.25000	0,m_y,-m_z	-2.97000
3	0.74629	0.75000	0.75000	0,m_y,m_z	2.97000
4	0.75371	0.25000	0.75000	0,m_y,-m_z	-2.97000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.25671	0.40566	0.36555
2	0.24329	0.90566	0.13445
3	0.74329	0.59434	0.63445
4	0.75671	0.09434	0.86555
5	0.25671	0.09434	0.13445
6	0.24329	0.59434	0.36555
7	0.74329	0.90566	0.86555
8	0.75671	0.40566	0.63445

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

Atom	x	y	z
1	0.40688	0.18273	0.41332
2	0.09312	0.68273	0.08668
3	0.59312	0.81727	0.58668
4	0.90688	0.31727	0.91332
5	0.40688	0.31727	0.08668
6	0.09312	0.81727	0.41332
7	0.59312	0.68273	0.91332
8	0.90688	0.18273	0.58668

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

Atom	x	y	z
1	0.56460	0.19227	0.61190
2	0.93540	0.69227	0.88810
3	0.43540	0.80773	0.38810
4	0.06460	0.30773	0.11190
5	0.56460	0.30773	0.88810
6	0.93540	0.80773	0.61190
7	0.43540	0.69227	0.11190
8	0.06460	0.19227	0.38810

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.25000	0.00000	0.19700
2	0.25000	0.50000	0.30300
3	0.75000	0.00000	0.80300
4	0.75000	0.50000	0.69700

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.25000	0.00000	0.30140
2	0.25000	0.50000	0.19860
3	0.75000	0.00000	0.69860
4	0.75000	0.50000	0.80140

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.52340	0.22225	0.48350
2	0.97660	0.72225	0.01650
3	0.47660	0.77775	0.51650
4	0.02340	0.27775	0.98350
5	0.52340	0.27775	0.01650
6	0.97660	0.77775	0.48350
7	0.47660	0.72225	0.98350
8	0.02340	0.22225	0.51650

Set of atoms in the unit cell related by symmetry with the atom H2:

Atom	x	y	z
1	0.58410	0.27830	0.43660
2	0.91590	0.77830	0.06340
3	0.41590	0.72170	0.56340
4	0.08410	0.22170	0.93660
5	0.58410	0.22170	0.06340
6	0.91590	0.72170	0.43660
7	0.41590	0.77830	0.93660
8	0.08410	0.27830	0.56340

Set of atoms in the unit cell related by symmetry with the atom C3:

Atom	x	y	z
1	0.25000	0.00000	0.74320
2	0.25000	0.50000	0.75680
3	0.75000	0.00000	0.25680
4	0.75000	0.50000	0.24320

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.34040	0.42696	0.68355
2	0.15960	0.92696	0.81645
3	0.65960	0.57304	0.31645
4	0.84040	0.07304	0.18355
5	0.34040	0.07304	0.81645
6	0.15960	0.57304	0.68355
7	0.65960	0.92696	0.18355
8	0.84040	0.42696	0.31645

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.34070	0.42670	0.58700
2	0.15930	0.92670	0.91300
3	0.65930	0.57330	0.41300
4	0.84070	0.07330	0.08700
5	0.34070	0.07330	0.91300
6	0.15930	0.57330	0.58700
7	0.65930	0.92670	0.08700
8	0.84070	0.42670	0.41300

Set of atoms in the unit cell related by symmetry with the atom H4:

Atom	x	y	z
1	0.39920	0.37950	0.73220
2	0.10080	0.87950	0.76780
3	0.60080	0.62050	0.26780
4	0.89920	0.12050	0.23220
5	0.39920	0.12050	0.76780
6	0.10080	0.62050	0.73220
7	0.60080	0.87950	0.23220
8	0.89920	0.37950	0.26780

Set of atoms in the unit cell related by symmetry with the atom N2:

Atom	x	y	z
1	0.25000	0.00000	0.59480
2	0.25000	0.50000	0.90520
3	0.75000	0.00000	0.40520
4	0.75000	0.50000	0.09480

Set of atoms in the unit cell related by symmetry with the atom H5:

Atom	x	y	z
1	0.30890	0.45240	0.95340
2	0.19110	0.95240	0.54660
3	0.69110	0.54760	0.04660
4	0.80890	0.04760	0.45340
5	0.30890	0.04760	0.54660
6	0.19110	0.54760	0.95340
7	0.69110	0.95240	0.45340
8	0.80890	0.45240	0.04660

Set of atoms in the unit cell related by symmetry with the atom H6:

Atom	x	y	z
1	0.19110	0.54760	0.95340
2	0.30890	0.04760	0.54660
3	0.80890	0.45240	0.04660
4	0.69110	0.95240	0.45340
5	0.19110	0.95240	0.54660
6	0.30890	0.45240	0.95340
7	0.80890	0.04760	0.45340
8	0.69110	0.54760	0.04660

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.25371	0.25000	0.25000	4	0,m_y,m_z	0.0	0.0	2.97(3)	2.97

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	2

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

[C(ND₂)₃]Co(DCOO)₃ (#0.257)

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

[C(ND2)3]Co(DCOO)3 (#0.257)

[C(ND₂)₃]Co(DCOO)₃ (#0.257)