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
1/2	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	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
4	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
8	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }

[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
1/4	a
1/4	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	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

[Hide]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn	Mn	0.00000	0.00000	0.31430	4	m_x,m_y,0	0.0	4.06(6)	0.0	4.06

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl	Cl	0.80034	0.00855	0.06295	8
O	O	0.98278	0.16790	0.32360	8
C	C	0.07137	0.24412	0.32280	8
N1	N	0.03620	0.33569	0.40210	8
H1	H	0.95100	0.34070	0.45750	8
H2	H	0.09040	0.39280	0.41340	8
N2	N	0.20018	0.23661	0.24140	8
H3	H	0.23040	0.17720	0.19140	8
H4	H	0.26670	0.28540	0.26370	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 Mn:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.31430	m_x,m_y,0	0.00000	4.06000	0.00000
2	0.00000	0.00000	0.81430	m_x,-m_y,0	0.00000	-4.06000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.81430	-m_x,-m_y,0	0.00000	-4.06000	0.00000
4	0.50000	0.50000	0.31430	-m_x,m_y,0	0.00000	4.06000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.80034	0.00855	0.06295
2	0.69966	0.49145	0.56295
3	0.19966	0.00855	0.56295
4	0.30034	0.49145	0.06295
(1/2,1/2,1/2)' + set click here to show and hide
5	0.30034	0.50855	0.56295
6	0.19966	0.99145	0.06295
7	0.69966	0.50855	0.06295
8	0.80034	0.99145	0.56295

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

Atom	x	y	z
1	0.98278	0.16790	0.32360
2	0.51722	0.33210	0.82360
3	0.01722	0.16790	0.82360
4	0.48278	0.33210	0.32360
(1/2,1/2,1/2)' + set click here to show and hide
5	0.48278	0.66790	0.82360
6	0.01722	0.83210	0.32360
7	0.51722	0.66790	0.32360
8	0.98278	0.83210	0.82360

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

Atom	x	y	z
1	0.07137	0.24412	0.32280
2	0.42863	0.25588	0.82280
3	0.92863	0.24412	0.82280
4	0.57137	0.25588	0.32280
(1/2,1/2,1/2)' + set click here to show and hide
5	0.57137	0.74412	0.82280
6	0.92863	0.75588	0.32280
7	0.42863	0.74412	0.32280
8	0.07137	0.75588	0.82280

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

Atom	x	y	z
1	0.03620	0.33569	0.40210
2	0.46380	0.16431	0.90210
3	0.96380	0.33569	0.90210
4	0.53620	0.16431	0.40210
(1/2,1/2,1/2)' + set click here to show and hide
5	0.53620	0.83569	0.90210
6	0.96380	0.66431	0.40210
7	0.46380	0.83569	0.40210
8	0.03620	0.66431	0.90210

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

Atom	x	y	z
1	0.95100	0.34070	0.45750
2	0.54900	0.15930	0.95750
3	0.04900	0.34070	0.95750
4	0.45100	0.15930	0.45750
(1/2,1/2,1/2)' + set click here to show and hide
5	0.45100	0.84070	0.95750
6	0.04900	0.65930	0.45750
7	0.54900	0.84070	0.45750
8	0.95100	0.65930	0.95750

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

Atom	x	y	z
1	0.09040	0.39280	0.41340
2	0.40960	0.10720	0.91340
3	0.90960	0.39280	0.91340
4	0.59040	0.10720	0.41340
(1/2,1/2,1/2)' + set click here to show and hide
5	0.59040	0.89280	0.91340
6	0.90960	0.60720	0.41340
7	0.40960	0.89280	0.41340
8	0.09040	0.60720	0.91340

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

Atom	x	y	z
1	0.20018	0.23661	0.24140
2	0.29982	0.26339	0.74140
3	0.79982	0.23661	0.74140
4	0.70018	0.26339	0.24140
(1/2,1/2,1/2)' + set click here to show and hide
5	0.70018	0.73661	0.74140
6	0.79982	0.76339	0.24140
7	0.29982	0.73661	0.24140
8	0.20018	0.76339	0.74140

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

Atom	x	y	z
1	0.23040	0.17720	0.19140
2	0.26960	0.32280	0.69140
3	0.76960	0.17720	0.69140
4	0.73040	0.32280	0.19140
(1/2,1/2,1/2)' + set click here to show and hide
5	0.73040	0.67720	0.69140
6	0.76960	0.82280	0.19140
7	0.26960	0.67720	0.19140
8	0.23040	0.82280	0.69140

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

Atom	x	y	z
1	0.26670	0.28540	0.26370
2	0.23330	0.21460	0.76370
3	0.73330	0.28540	0.76370
4	0.76670	0.21460	0.26370
(1/2,1/2,1/2)' + set click here to show and hide
5	0.76670	0.78540	0.76370
6	0.73330	0.71460	0.26370
7	0.23330	0.78540	0.26370
8	0.26670	0.71460	0.76370

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn	Mn	0.00000	0.00000	0.31430	4	m_x,m_y,0	0.0	4.06(6)	0.0	4.06

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

label	dim. small irrep	dim. full irrep	action	number of modes
mX3	1	1	primary	2

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

MnCl₂(CO(NH₂)₂)₂ (#1.659)

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

MnCl2(CO(NH2)2)2 (#1.659)

MnCl₂(CO(NH₂)₂)₂ (#1.659)