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

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

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

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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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.5000	0.0000	0.0000	4	m_x,m_y,m_z	0.27(18)	0.68(12)	2.80(2)	2.89

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
C1	C	0.71995(4)	-0.02996(3)	0.27955(5)	8
C2	C	0.49025(6)	0.2500	0.05642(7)	4
C3	C	1.08538(8)	0.2500	-0.02413(10)	4
N1	N	0.91466(5)	0.2500	0.02987(6)	4
O1	O	0.59638(5)	-0.07042(4)	0.21424(6)	8
O2	O	0.77307(5)	-0.05992(4)	0.41823(6)	8
O3	O	0.47438(6)	0.15526(4)	0.12751(6)	8
H1	H	0.78834(19)	0.03569(15)	0.21325(19)	8
H2	H	0.5190(3)	0.2500	-0.0749(2)	4
H3	H	0.85355(14)	0.32201(10)	-0.01311(17)	8
H4	H	0.9111(2)	0.2500	0.1558(2)	4
H5	H	1.1449(2)	0.32522(19)	0.0215(3)	8
H6	H	1.0890(3)	0.2500	-0.1566(3)	4

[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_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.27000	0.68000	2.80000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-0.27000	0.68000	-2.80000
3	0.00000	0.50000	0.50000	-m_x,m_y,m_z	-0.27000	0.68000	2.80000
4	0.00000	0.00000	0.50000	m_x,m_y,-m_z	0.27000	0.68000	-2.80000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.71995	0.97004	0.27955
2	0.28005	0.47004	0.72045
3	0.28005	0.02996	0.72045
4	0.71995	0.52996	0.27955
5	0.21995	0.52996	0.22045
6	0.78005	0.02996	0.77955
7	0.78005	0.47004	0.77955
8	0.21995	0.97004	0.22045

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

Atom	x	y	z
1	0.49025	0.25000	0.05642
2	0.50975	0.75000	0.94358
3	0.99025	0.25000	0.44358
4	0.00975	0.75000	0.55642

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

Atom	x	y	z
1	0.08538	0.25000	0.97587
2	0.91462	0.75000	0.02413
3	0.58538	0.25000	0.52413
4	0.41462	0.75000	0.47587

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

Atom	x	y	z
1	0.91466	0.25000	0.02987
2	0.08534	0.75000	0.97013
3	0.41466	0.25000	0.47013
4	0.58534	0.75000	0.52987

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

Atom	x	y	z
1	0.59638	0.92958	0.21424
2	0.40362	0.42958	0.78576
3	0.40362	0.07042	0.78576
4	0.59638	0.57042	0.21424
5	0.09638	0.57042	0.28576
6	0.90362	0.07042	0.71424
7	0.90362	0.42958	0.71424
8	0.09638	0.92958	0.28576

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

Atom	x	y	z
1	0.77307	0.94008	0.41823
2	0.22693	0.44008	0.58177
3	0.22693	0.05992	0.58177
4	0.77307	0.55992	0.41823
5	0.27307	0.55992	0.08177
6	0.72693	0.05992	0.91823
7	0.72693	0.44008	0.91823
8	0.27307	0.94008	0.08177

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

Atom	x	y	z
1	0.47438	0.15526	0.12751
2	0.52562	0.65526	0.87249
3	0.52562	0.84474	0.87249
4	0.47438	0.34474	0.12751
5	0.97438	0.34474	0.37249
6	0.02562	0.84474	0.62751
7	0.02562	0.65526	0.62751
8	0.97438	0.15526	0.37249

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

Atom	x	y	z
1	0.78834	0.03569	0.21325
2	0.21166	0.53569	0.78675
3	0.21166	0.96431	0.78675
4	0.78834	0.46431	0.21325
5	0.28834	0.46431	0.28675
6	0.71166	0.96431	0.71325
7	0.71166	0.53569	0.71325
8	0.28834	0.03569	0.28675

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

Atom	x	y	z
1	0.51900	0.25000	0.92510
2	0.48100	0.75000	0.07490
3	0.01900	0.25000	0.57490
4	0.98100	0.75000	0.42510

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

Atom	x	y	z
1	0.85355	0.32201	0.98689
2	0.14645	0.82201	0.01311
3	0.14645	0.67799	0.01311
4	0.85355	0.17799	0.98689
5	0.35355	0.17799	0.51311
6	0.64645	0.67799	0.48689
7	0.64645	0.82201	0.48689
8	0.35355	0.32201	0.51311

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

Atom	x	y	z
1	0.91110	0.25000	0.15580
2	0.08890	0.75000	0.84420
3	0.41110	0.25000	0.34420
4	0.58890	0.75000	0.65580

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

Atom	x	y	z
1	0.14490	0.32522	0.02150
2	0.85510	0.82522	0.97850
3	0.85510	0.67478	0.97850
4	0.14490	0.17478	0.02150
5	0.64490	0.17478	0.47850
6	0.35510	0.67478	0.52150
7	0.35510	0.82522	0.52150
8	0.64490	0.32522	0.47850

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

Atom	x	y	z
1	0.08900	0.25000	0.84340
2	0.91100	0.75000	0.15660
3	0.58900	0.25000	0.65660
4	0.41100	0.75000	0.34340

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.5000	0.0000	0.0000	4	m_x,m_y,m_z	0.27(18)	0.68(12)	2.80(2)	2.89

[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	3

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

(CH₃NH₃)(Co(COOH)₃ (#0.368)

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

(CH3NH3)(Co(COOH)3 (#0.368)

(CH₃NH₃)(Co(COOH)₃ (#0.368)