MAGNDATA - Collection of Magnetic Structures

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+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
4	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	x,-y,-z,-1	2'₁₀₀
4	-x,y,-z,-1	2'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.28313	0.04257	0.24911	4	m_x,m_y,m_z	-1.23(7)	-3.5(2)	0.05	3.71
Fe1_2	Fe	0.71687	0.95743	0.75089	4	m_x,m_y,m_z	1.81(11)	-3.20(19)	0.05	3.68

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl4_1	Cl	0.20126	0.98871	0.37133	4
Cl4_2	Cl	0.79874	0.01129	0.62867	4
Cl2_1	Cl	0.44185	0.98530	0.25593	4
Cl2_2	Cl	0.55815	0.01470	0.74407	4
Cl1_1	Cl	0.21625	0.97854	0.12215	4
Cl1_2	Cl	0.78375	0.02146	0.87785	4
Cl3_1	Cl	0.27853	0.21746	0.24236	4
Cl3_2	Cl	0.72147	0.78254	0.75764	4
N1_1	N	0.09747	0.29606	0.08214	4
N1_2	N	0.90253	0.70394	0.91786	4
C7_1	C	0.98131	0.33580	0.95338	4
C7_2	C	0.01869	0.66420	0.04662	4
H71_1	H	0.90110	0.36310	0.95030	4
H71_2	H	0.09890	0.63690	0.04970	4
H72_1	H	0.01830	0.36440	0.89040	4
H72_2	H	0.98170	0.63560	0.10960	4
C3_1	C	0.09808	0.18040	0.94560	4
C3_2	C	0.90192	0.81960	0.05440	4
H31_1	H	0.12500	0.19240	0.87680	4
H31_2	H	0.87500	0.80760	0.12320	4
H32_1	H	0.10590	0.09540	0.96080	4
H32_2	H	0.89410	0.90460	0.03920	4
C2_1	C	0.16512	0.24460	0.01129	4
C2_2	C	0.83488	0.75540	0.98871	4
H21_1	H	0.21980	0.19510	0.04810	4
H21_2	H	0.78020	0.80490	0.95190	4
H22_1	H	0.20540	0.30910	0.97640	4
H22_2	H	0.79460	0.69090	0.02360	4
C6_1	C	0.02784	0.21554	0.12530	4
C6_2	C	0.97216	0.78446	0.87470	4
H61_1	H	0.99240	0.25250	0.18550	4
H61_2	H	0.00760	0.74750	0.81450	4
H62_1	H	0.07460	0.15080	0.14920	4
H62_2	H	0.92540	0.84920	0.85080	4
C4_1	C	0.98634	0.21480	0.95810	4
C4_2	C	0.01366	0.78520	0.04190	4
H4_1	H	0.93950	0.17980	0.90430	4
H4_2	H	0.06050	0.82020	0.09570	4
C5_1	C	0.95033	0.17800	0.05248	4
C5_2	C	0.04967	0.82200	0.94752	4
H51_1	H	0.87360	0.21070	0.06770	4
H51_2	H	0.12640	0.78930	0.93230	4
H52_1	H	0.93960	0.09250	0.05740	4
H52_2	H	0.06040	0.90750	0.94260	4
C8_1	C	0.03521	0.38287	0.03740	4
C8_2	C	0.96479	0.61713	0.96260	4
H81_1	H	0.08920	0.44620	0.02040	4
H81_2	H	0.91080	0.55380	0.97960	4
H82_1	H	0.98250	0.41160	0.08930	4
H82_2	H	0.01750	0.58840	0.91070	4
H1_1	H	0.14240	0.33180	0.13180	4
H1_2	H	0.85760	0.66820	0.86820	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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.28313	0.04257	0.24911	m_x,m_y,m_z	-1.23000	-3.50000	0.05000
2	0.21687	0.95743	0.74911	-m_x,-m_y,m_z	1.23000	3.50000	0.05000
3	0.78313	0.45743	0.75089	-m_x,m_y,m_z	1.23000	-3.50000	0.05000
4	0.71687	0.54257	0.25089	m_x,-m_y,m_z	-1.23000	3.50000	0.05000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.71687	0.95743	0.75089	m_x,m_y,m_z	1.81000	-3.20000	0.05000
2	0.78313	0.04257	0.25089	-m_x,-m_y,m_z	-1.81000	3.20000	0.05000
3	0.21687	0.54257	0.24911	-m_x,m_y,m_z	-1.81000	-3.20000	0.05000
4	0.28313	0.45743	0.74911	m_x,-m_y,m_z	1.81000	3.20000	0.05000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cl4_1:

Atom	x	y	z
1	0.20126	0.98871	0.37133
2	0.29874	0.01129	0.87133
3	0.70126	0.51129	0.62867
4	0.79874	0.48871	0.12867

Set of atoms in the unit cell related by symmetry with the atom Cl4_2:

Atom	x	y	z
1	0.79874	0.01129	0.62867
2	0.70126	0.98871	0.12867
3	0.29874	0.48871	0.37133
4	0.20126	0.51129	0.87133

Set of atoms in the unit cell related by symmetry with the atom Cl2_1:

Atom	x	y	z
1	0.44185	0.98530	0.25593
2	0.05815	0.01470	0.75593
3	0.94185	0.51470	0.74407
4	0.55815	0.48530	0.24407

Set of atoms in the unit cell related by symmetry with the atom Cl2_2:

Atom	x	y	z
1	0.55815	0.01470	0.74407
2	0.94185	0.98530	0.24407
3	0.05815	0.48530	0.25593
4	0.44185	0.51470	0.75593

Set of atoms in the unit cell related by symmetry with the atom Cl1_1:

Atom	x	y	z
1	0.21625	0.97854	0.12215
2	0.28375	0.02146	0.62215
3	0.71625	0.52146	0.87785
4	0.78375	0.47854	0.37785

Set of atoms in the unit cell related by symmetry with the atom Cl1_2:

Atom	x	y	z
1	0.78375	0.02146	0.87785
2	0.71625	0.97854	0.37785
3	0.28375	0.47854	0.12215
4	0.21625	0.52146	0.62215

Set of atoms in the unit cell related by symmetry with the atom Cl3_1:

Atom	x	y	z
1	0.27853	0.21746	0.24236
2	0.22147	0.78254	0.74236
3	0.77853	0.28254	0.75764
4	0.72147	0.71746	0.25764

Set of atoms in the unit cell related by symmetry with the atom Cl3_2:

Atom	x	y	z
1	0.72147	0.78254	0.75764
2	0.77853	0.21746	0.25764
3	0.22147	0.71746	0.24236
4	0.27853	0.28254	0.74236

Set of atoms in the unit cell related by symmetry with the atom N1_1:

Atom	x	y	z
1	0.09747	0.29606	0.08214
2	0.40253	0.70394	0.58214
3	0.59747	0.20394	0.91786
4	0.90253	0.79606	0.41786

Set of atoms in the unit cell related by symmetry with the atom N1_2:

Atom	x	y	z
1	0.90253	0.70394	0.91786
2	0.59747	0.29606	0.41786
3	0.40253	0.79606	0.08214
4	0.09747	0.20394	0.58214

Set of atoms in the unit cell related by symmetry with the atom C7_1:

Atom	x	y	z
1	0.98131	0.33580	0.95338
2	0.51869	0.66420	0.45338
3	0.48131	0.16420	0.04662
4	0.01869	0.83580	0.54662

Set of atoms in the unit cell related by symmetry with the atom C7_2:

Atom	x	y	z
1	0.01869	0.66420	0.04662
2	0.48131	0.33580	0.54662
3	0.51869	0.83580	0.95338
4	0.98131	0.16420	0.45338

Set of atoms in the unit cell related by symmetry with the atom H71_1:

Atom	x	y	z
1	0.90110	0.36310	0.95030
2	0.59890	0.63690	0.45030
3	0.40110	0.13690	0.04970
4	0.09890	0.86310	0.54970

Set of atoms in the unit cell related by symmetry with the atom H71_2:

Atom	x	y	z
1	0.09890	0.63690	0.04970
2	0.40110	0.36310	0.54970
3	0.59890	0.86310	0.95030
4	0.90110	0.13690	0.45030

Set of atoms in the unit cell related by symmetry with the atom H72_1:

Atom	x	y	z
1	0.01830	0.36440	0.89040
2	0.48170	0.63560	0.39040
3	0.51830	0.13560	0.10960
4	0.98170	0.86440	0.60960

Set of atoms in the unit cell related by symmetry with the atom H72_2:

Atom	x	y	z
1	0.98170	0.63560	0.10960
2	0.51830	0.36440	0.60960
3	0.48170	0.86440	0.89040
4	0.01830	0.13560	0.39040

Set of atoms in the unit cell related by symmetry with the atom C3_1:

Atom	x	y	z
1	0.09808	0.18040	0.94560
2	0.40192	0.81960	0.44560
3	0.59808	0.31960	0.05440
4	0.90192	0.68040	0.55440

Set of atoms in the unit cell related by symmetry with the atom C3_2:

Atom	x	y	z
1	0.90192	0.81960	0.05440
2	0.59808	0.18040	0.55440
3	0.40192	0.68040	0.94560
4	0.09808	0.31960	0.44560

Set of atoms in the unit cell related by symmetry with the atom H31_1:

Atom	x	y	z
1	0.12500	0.19240	0.87680
2	0.37500	0.80760	0.37680
3	0.62500	0.30760	0.12320
4	0.87500	0.69240	0.62320

Set of atoms in the unit cell related by symmetry with the atom H31_2:

Atom	x	y	z
1	0.87500	0.80760	0.12320
2	0.62500	0.19240	0.62320
3	0.37500	0.69240	0.87680
4	0.12500	0.30760	0.37680

Set of atoms in the unit cell related by symmetry with the atom H32_1:

Atom	x	y	z
1	0.10590	0.09540	0.96080
2	0.39410	0.90460	0.46080
3	0.60590	0.40460	0.03920
4	0.89410	0.59540	0.53920

Set of atoms in the unit cell related by symmetry with the atom H32_2:

Atom	x	y	z
1	0.89410	0.90460	0.03920
2	0.60590	0.09540	0.53920
3	0.39410	0.59540	0.96080
4	0.10590	0.40460	0.46080

Set of atoms in the unit cell related by symmetry with the atom C2_1:

Atom	x	y	z
1	0.16512	0.24460	0.01129
2	0.33488	0.75540	0.51129
3	0.66512	0.25540	0.98871
4	0.83488	0.74460	0.48871

Set of atoms in the unit cell related by symmetry with the atom C2_2:

Atom	x	y	z
1	0.83488	0.75540	0.98871
2	0.66512	0.24460	0.48871
3	0.33488	0.74460	0.01129
4	0.16512	0.25540	0.51129

Set of atoms in the unit cell related by symmetry with the atom H21_1:

Atom	x	y	z
1	0.21980	0.19510	0.04810
2	0.28020	0.80490	0.54810
3	0.71980	0.30490	0.95190
4	0.78020	0.69510	0.45190

Set of atoms in the unit cell related by symmetry with the atom H21_2:

Atom	x	y	z
1	0.78020	0.80490	0.95190
2	0.71980	0.19510	0.45190
3	0.28020	0.69510	0.04810
4	0.21980	0.30490	0.54810

Set of atoms in the unit cell related by symmetry with the atom H22_1:

Atom	x	y	z
1	0.20540	0.30910	0.97640
2	0.29460	0.69090	0.47640
3	0.70540	0.19090	0.02360
4	0.79460	0.80910	0.52360

Set of atoms in the unit cell related by symmetry with the atom H22_2:

Atom	x	y	z
1	0.79460	0.69090	0.02360
2	0.70540	0.30910	0.52360
3	0.29460	0.80910	0.97640
4	0.20540	0.19090	0.47640

Set of atoms in the unit cell related by symmetry with the atom C6_1:

Atom	x	y	z
1	0.02784	0.21554	0.12530
2	0.47216	0.78446	0.62530
3	0.52784	0.28446	0.87470
4	0.97216	0.71554	0.37470

Set of atoms in the unit cell related by symmetry with the atom C6_2:

Atom	x	y	z
1	0.97216	0.78446	0.87470
2	0.52784	0.21554	0.37470
3	0.47216	0.71554	0.12530
4	0.02784	0.28446	0.62530

Set of atoms in the unit cell related by symmetry with the atom H61_1:

Atom	x	y	z
1	0.99240	0.25250	0.18550
2	0.50760	0.74750	0.68550
3	0.49240	0.24750	0.81450
4	0.00760	0.75250	0.31450

Set of atoms in the unit cell related by symmetry with the atom H61_2:

Atom	x	y	z
1	0.00760	0.74750	0.81450
2	0.49240	0.25250	0.31450
3	0.50760	0.75250	0.18550
4	0.99240	0.24750	0.68550

Set of atoms in the unit cell related by symmetry with the atom H62_1:

Atom	x	y	z
1	0.07460	0.15080	0.14920
2	0.42540	0.84920	0.64920
3	0.57460	0.34920	0.85080
4	0.92540	0.65080	0.35080

Set of atoms in the unit cell related by symmetry with the atom H62_2:

Atom	x	y	z
1	0.92540	0.84920	0.85080
2	0.57460	0.15080	0.35080
3	0.42540	0.65080	0.14920
4	0.07460	0.34920	0.64920

Set of atoms in the unit cell related by symmetry with the atom C4_1:

Atom	x	y	z
1	0.98634	0.21480	0.95810
2	0.51366	0.78520	0.45810
3	0.48634	0.28520	0.04190
4	0.01366	0.71480	0.54190

Set of atoms in the unit cell related by symmetry with the atom C4_2:

Atom	x	y	z
1	0.01366	0.78520	0.04190
2	0.48634	0.21480	0.54190
3	0.51366	0.71480	0.95810
4	0.98634	0.28520	0.45810

Set of atoms in the unit cell related by symmetry with the atom H4_1:

Atom	x	y	z
1	0.93950	0.17980	0.90430
2	0.56050	0.82020	0.40430
3	0.43950	0.32020	0.09570
4	0.06050	0.67980	0.59570

Set of atoms in the unit cell related by symmetry with the atom H4_2:

Atom	x	y	z
1	0.06050	0.82020	0.09570
2	0.43950	0.17980	0.59570
3	0.56050	0.67980	0.90430
4	0.93950	0.32020	0.40430

Set of atoms in the unit cell related by symmetry with the atom C5_1:

Atom	x	y	z
1	0.95033	0.17800	0.05248
2	0.54967	0.82200	0.55248
3	0.45033	0.32200	0.94752
4	0.04967	0.67800	0.44752

Set of atoms in the unit cell related by symmetry with the atom C5_2:

Atom	x	y	z
1	0.04967	0.82200	0.94752
2	0.45033	0.17800	0.44752
3	0.54967	0.67800	0.05248
4	0.95033	0.32200	0.55248

Set of atoms in the unit cell related by symmetry with the atom H51_1:

Atom	x	y	z
1	0.87360	0.21070	0.06770
2	0.62640	0.78930	0.56770
3	0.37360	0.28930	0.93230
4	0.12640	0.71070	0.43230

Set of atoms in the unit cell related by symmetry with the atom H51_2:

Atom	x	y	z
1	0.12640	0.78930	0.93230
2	0.37360	0.21070	0.43230
3	0.62640	0.71070	0.06770
4	0.87360	0.28930	0.56770

Set of atoms in the unit cell related by symmetry with the atom H52_1:

Atom	x	y	z
1	0.93960	0.09250	0.05740
2	0.56040	0.90750	0.55740
3	0.43960	0.40750	0.94260
4	0.06040	0.59250	0.44260

Set of atoms in the unit cell related by symmetry with the atom H52_2:

Atom	x	y	z
1	0.06040	0.90750	0.94260
2	0.43960	0.09250	0.44260
3	0.56040	0.59250	0.05740
4	0.93960	0.40750	0.55740

Set of atoms in the unit cell related by symmetry with the atom C8_1:

Atom	x	y	z
1	0.03521	0.38287	0.03740
2	0.46479	0.61713	0.53740
3	0.53521	0.11713	0.96260
4	0.96479	0.88287	0.46260

Set of atoms in the unit cell related by symmetry with the atom C8_2:

Atom	x	y	z
1	0.96479	0.61713	0.96260
2	0.53521	0.38287	0.46260
3	0.46479	0.88287	0.03740
4	0.03521	0.11713	0.53740

Set of atoms in the unit cell related by symmetry with the atom H81_1:

Atom	x	y	z
1	0.08920	0.44620	0.02040
2	0.41080	0.55380	0.52040
3	0.58920	0.05380	0.97960
4	0.91080	0.94620	0.47960

Set of atoms in the unit cell related by symmetry with the atom H81_2:

Atom	x	y	z
1	0.91080	0.55380	0.97960
2	0.58920	0.44620	0.47960
3	0.41080	0.94620	0.02040
4	0.08920	0.05380	0.52040

Set of atoms in the unit cell related by symmetry with the atom H82_1:

Atom	x	y	z
1	0.98250	0.41160	0.08930
2	0.51750	0.58840	0.58930
3	0.48250	0.08840	0.91070
4	0.01750	0.91160	0.41070

Set of atoms in the unit cell related by symmetry with the atom H82_2:

Atom	x	y	z
1	0.01750	0.58840	0.91070
2	0.48250	0.41160	0.41070
3	0.51750	0.91160	0.08930
4	0.98250	0.08840	0.58930

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.14240	0.33180	0.13180
2	0.35760	0.66820	0.63180
3	0.64240	0.16820	0.86820
4	0.85760	0.83180	0.36820

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.85760	0.66820	0.86820
2	0.64240	0.33180	0.36820
3	0.35760	0.83180	0.13180
4	0.14240	0.16820	0.63180

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.28313	0.04257	0.24911	4	m_x,m_y,m_z	-1.23(7)	-3.5(2)	0.05	3.71
Fe1_2	Fe	0.71687	0.95743	0.75089	4	m_x,m_y,m_z	1.81(11)	-3.20(19)	0.05	3.68

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

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

C₇H₁₄NFeCl₄ (#0.851)

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3
mGM2-	1	1	primary	3

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

C7H14NFeCl4 (#0.851)

C₇H₁₄NFeCl₄ (#0.851)