MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the parent setting (a_p,b_p,c_p) to the standard setting of the parent space group (a_pst,b_pst,c_pst):

a	b	c
1	0	-1	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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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+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 }

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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	-1	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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Cu1	Cu	0.24130	0.76560	0.25141	4	m_x,m_y,m_z	0.0	-0.58	0.58
Cu2	Cu	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	-0.57	0.0	0.57
Cu3	Cu	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	-0.57	0.0	0.57

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1	O	0.07940	0.01920	0.22345	4
O2	O	0.25900	0.82040	0.03972	4
O3	O	0.30970	0.20920	0.04964	4
Cl1	Cl	0.61199	0.99559	0.30733	4
D1	D	0.72018	0.68540	0.02134	4
D2	D	0.76153	0.29200	0.02739	4
D3	D	0.55273	0.52200	0.23068	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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.24130	0.76560	0.25141	m_x,m_y,m_z	-0.58000
2	0.25870	0.26560	0.24859	-m_x,m_y,-m_z	0.58000
3	0.75870	0.23440	0.74859	m_x,m_y,m_z	-0.58000
4	0.74130	0.73440	0.75141	-m_x,m_y,-m_z	0.58000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:

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	-0.57000	0.00000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.57000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu3:

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	-0.57000	0.00000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.57000	0.00000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.07940	0.01920	0.22345
2	0.42060	0.51920	0.27655
3	0.92060	0.98080	0.77655
4	0.57940	0.48080	0.72345

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

Atom	x	y	z
1	0.25900	0.82040	0.03972
2	0.24100	0.32040	0.46028
3	0.74100	0.17960	0.96028
4	0.75900	0.67960	0.53972

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

Atom	x	y	z
1	0.30970	0.20920	0.04964
2	0.19030	0.70920	0.45036
3	0.69030	0.79080	0.95036
4	0.80970	0.29080	0.54964

Set of atoms in the unit cell related by symmetry with the atom Cl1:

Atom	x	y	z
1	0.61199	0.99559	0.30733
2	0.88801	0.49559	0.19267
3	0.38801	0.00441	0.69267
4	0.11199	0.50441	0.80733

Set of atoms in the unit cell related by symmetry with the atom D1:

Atom	x	y	z
1	0.72018	0.68540	0.02134
2	0.77982	0.18540	0.47866
3	0.27982	0.31460	0.97866
4	0.22018	0.81460	0.52134

Set of atoms in the unit cell related by symmetry with the atom D2:

Atom	x	y	z
1	0.76153	0.29200	0.02739
2	0.73847	0.79200	0.47261
3	0.23847	0.70800	0.97261
4	0.26153	0.20800	0.52739

Set of atoms in the unit cell related by symmetry with the atom D3:

Atom	x	y	z
1	0.55273	0.52200	0.23068
2	0.94727	0.02200	0.26932
3	0.44727	0.47800	0.76932
4	0.05273	0.97800	0.73068

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Cu1	Cu	0.24130	0.76560	0.25141	4	m_x,m_y,m_z	0.0	-0.58	0.58
Cu2	Cu	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	-0.57	0.0	0.57
Cu3	Cu	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	-0.57	0.0	0.57

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

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	9

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

Cu₂(OD)₃Cl (#0.295)

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

Cu2(OD)3Cl (#0.295)

Cu₂(OD)₃Cl (#0.295)