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magnetic.example.NiO.mcif
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magnetic.example.NiO.mcif
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# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/17/2016 21:26:10
# Database entry: 1.6 NiO
# Cif-like file for the case 1.6
data_5yOhtAoR
_audit_creation_date 2016-02-17
_audit_creation_method "Bilbao Crystallographic Server"
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'Ni O'
_chemical_formula_weight ?
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
_citation_journal_abbrev "Physica B"
_citation_journal_volume 385Ð386
_citation_page_first 394
_citation_page_last ?
_citation_article_id .
_citation_year 2006
_citation_DOI ?
loop_
_citation_author_name
"Ressouche, E."
_atomic_positions_source_database_code_ICSD .
_atomic_positions_source_other .
_transition_temperature 523
_experiment_temperature ?
loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 8 2 special primary . .
_exptl_crystal_magnetic_properties_details
;
SNP
arbitrary spin scale.
spins along the (11-2) direction, perpendicular to the propagation vector
monoclinic axis along (1,-1,0) direction, also perpendicular to k.
;
_active_magnetic_irreps_details
;
irrep mL3+, special direction.
a secondary weak spin component (irrep mL2+, 1dim-irrep) along the propagation vector, direction (1,1,1), is allowed and sometimes reported. Not included here.
;
_parent_space_group.name_H-M 'F m -3m'
_parent_space_group.IT_number 225
_parent_space_group.transform_to_standard_Pp_abc 'a,b,c;0,0,0'
loop_
_magnetic_propagation_vector_seq_id
_magnetic_propagation_vector_kxkykz
k1 1/2,1/2,1/2
_magnetic_space_group.standard_setting 'no'
_magnetic_space_group.transform_from_parent_Pp_abc '2a,2b,2c;0,0,0'
_magnetic_space_group.transform_to_standard_Pp_abc 'a/4+b/4-c/2,a/4-b/4,-a/2-b/2;0,0,0'
loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Ni mx,mx,mz
_space_group.magn_number_BNS 15.90
_space_group.magn_name_BNS "C_c 2/c"
_space_group.magn_point_group "2/m1'"
_space_group.magn_point_group_number "5.2.13"
_cell_length_a 8.3500
_cell_length_b 8.3500
_cell_length_c 8.3500
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_space_group_symop.magn_id
_space_group_symop.magn_operation_xyz
_space_group_symop.magn_operation_mxmymz
1 x,y,z,+1 mx,my,mz
2 -y+3/4,-x+3/4,-z,+1 -my,-mx,-mz
3 -x+1/4,-y+3/4,-z,+1 mx,my,mz
4 y,x+1/2,z,+1 -my,-mx,-mz
loop_
_space_group_symop.magn_centering_id
_space_group_symop.magn_centering_xyz
_space_group_symop.magn_centering_mxmymz
1 x,y,z,+1 mx,my,mz
2 x,y+1/4,z+3/4,+1 mx,my,mz
3 x,y+1/2,z+1/2,+1 mx,my,mz
4 x,y+3/4,z+1/4,+1 mx,my,mz
5 x+1/4,y,z+3/4,+1 mx,my,mz
6 x+1/4,y+1/4,z+1/2,+1 mx,my,mz
7 x+1/4,y+1/2,z+1/4,+1 mx,my,mz
8 x+1/4,y+3/4,z,+1 mx,my,mz
9 x+1/2,y,z+1/2,+1 mx,my,mz
10 x+1/2,y+1/4,z+1/4,+1 mx,my,mz
11 x+1/2,y+1/2,z,+1 mx,my,mz
12 x+1/2,y+3/4,z+3/4,+1 mx,my,mz
13 x+3/4,y,z+1/4,+1 mx,my,mz
14 x+3/4,y+1/4,z,+1 mx,my,mz
15 x+3/4,y+1/2,z+3/4,+1 mx,my,mz
16 x+3/4,y+3/4,z+1/2,+1 mx,my,mz
17 x+3/4,y+3/4,z,-1 -mx,-my,-mz
18 x+3/4,y,z+3/4,-1 -mx,-my,-mz
19 x+3/4,y+1/4,z+1/2,-1 -mx,-my,-mz
20 x+3/4,y+1/2,z+1/4,-1 -mx,-my,-mz
21 x,y+3/4,z+3/4,-1 -mx,-my,-mz
22 x,y,z+1/2,-1 -mx,-my,-mz
23 x,y+1/4,z+1/4,-1 -mx,-my,-mz
24 x,y+1/2,z,-1 -mx,-my,-mz
25 x+1/4,y+3/4,z+1/2,-1 -mx,-my,-mz
26 x+1/4,y,z+1/4,-1 -mx,-my,-mz
27 x+1/4,y+1/4,z,-1 -mx,-my,-mz
28 x+1/4,y+1/2,z+3/4,-1 -mx,-my,-mz
29 x+1/2,y+3/4,z+1/4,-1 -mx,-my,-mz
30 x+1/2,y,z,-1 -mx,-my,-mz
31 x+1/2,y+1/4,z+3/4,-1 -mx,-my,-mz
32 x+1/2,y+1/2,z+1/2,-1 -mx,-my,-mz
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni 0.00000 0.00000 0.00000 1
O O 0.75000 0.50000 0.00000 1
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Ni 1. 1. -2.