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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.05803	0.77999	0.09193	4	m_x,m_y,m_z	0.0	0.05	4.30(4)	4.30

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
C1	C	0.81400	0.51628	0.06245	4
C2	C	0.73920	0.66423	0.97610	4
C3	C	0.74950	0.86331	0.04785	4
O1	O	0.93380	0.53738	0.11386	4
O2	O	0.85910	0.91734	0.11503	4
O3	O	0.14073	0.04260	0.02407	4
O4	O	0.24779	0.63600	0.07927	4
O5	O	0.07809	0.81546	0.34638	4
O6	O	0.04103	0.76764	0.81310	4
H1	H	0.64210	0.61415	0.95550	4
H2	H	0.78670	0.68591	0.85100	4
H3	H	0.14861	0.80102	0.41719	4
H4	H	0.00834	0.85943	0.40788	4
H5	H	0.05457	0.66764	0.75170	4
H6	H	0.08236	0.85736	0.75620	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.05803	0.77999	0.09193	m_x,m_y,m_z	0.05000	4.30000
2	0.55803	0.22001	0.09193	-m_x,m_y,-m_z	0.05000	-4.30000
3	0.94197	0.22001	0.59193	m_x,m_y,-m_z	0.05000	-4.30000
4	0.44197	0.77999	0.59193	-m_x,m_y,m_z	0.05000	4.30000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.81400	0.51628	0.06245
2	0.31400	0.48372	0.06245
3	0.18600	0.48372	0.56245
4	0.68600	0.51628	0.56245

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

Atom	x	y	z
1	0.73920	0.66423	0.97610
2	0.23920	0.33577	0.97610
3	0.26080	0.33577	0.47610
4	0.76080	0.66423	0.47610

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

Atom	x	y	z
1	0.74950	0.86331	0.04785
2	0.24950	0.13669	0.04785
3	0.25050	0.13669	0.54785
4	0.75050	0.86331	0.54785

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

Atom	x	y	z
1	0.93380	0.53738	0.11386
2	0.43380	0.46262	0.11386
3	0.06620	0.46262	0.61386
4	0.56620	0.53738	0.61386

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

Atom	x	y	z
1	0.85910	0.91734	0.11503
2	0.35910	0.08266	0.11503
3	0.14090	0.08266	0.61503
4	0.64090	0.91734	0.61503

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

Atom	x	y	z
1	0.14073	0.04260	0.02407
2	0.64073	0.95740	0.02407
3	0.85927	0.95740	0.52407
4	0.35927	0.04260	0.52407

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.24779	0.63600	0.07927
2	0.74779	0.36400	0.07927
3	0.75221	0.36400	0.57927
4	0.25221	0.63600	0.57927

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.07809	0.81546	0.34638
2	0.57809	0.18454	0.34638
3	0.92191	0.18454	0.84638
4	0.42191	0.81546	0.84638

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.04103	0.76764	0.81310
2	0.54103	0.23236	0.81310
3	0.95897	0.23236	0.31310
4	0.45897	0.76764	0.31310

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

Atom	x	y	z
1	0.64210	0.61415	0.95550
2	0.14210	0.38585	0.95550
3	0.35790	0.38585	0.45550
4	0.85790	0.61415	0.45550

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

Atom	x	y	z
1	0.78670	0.68591	0.85100
2	0.28670	0.31409	0.85100
3	0.21330	0.31409	0.35100
4	0.71330	0.68591	0.35100

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

Atom	x	y	z
1	0.14861	0.80102	0.41719
2	0.64861	0.19898	0.41719
3	0.85139	0.19898	0.91719
4	0.35139	0.80102	0.91719

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

Atom	x	y	z
1	0.00834	0.85943	0.40788
2	0.50834	0.14057	0.40788
3	0.99166	0.14057	0.90788
4	0.49166	0.85943	0.90788

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

Atom	x	y	z
1	0.05457	0.66764	0.75170
2	0.55457	0.33236	0.75170
3	0.94543	0.33236	0.25170
4	0.44543	0.66764	0.25170

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

Atom	x	y	z
1	0.08236	0.85736	0.75620
2	0.58236	0.14264	0.75620
3	0.91764	0.14264	0.25620
4	0.41764	0.85736	0.25620

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.05803	0.77999	0.09193	4	m_x,m_y,m_z	0.0	0.05	4.30(4)	4.30

[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

C₃H₆MnO₆ (#0.1060)

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

C3H6MnO6 (#0.1060)

C₃H₆MnO₆ (#0.1060)