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magnetic.incommensurate.example.Cr.mcif
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magnetic.incommensurate.example.Cr.mcif
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# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/23/2016 17:28:19
# Database entry: 1.1.4 Cr
# Cif-like file for the case 1.1.4
data_5yOhtAoR
_audit_creation_date 2016-03-23
_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 'Cr'
_chemical_formula_weight ?
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
_citation_journal_abbrev "J. Phys.: Condens. Matter"
_citation_journal_volume 24
_citation_page_first ?
_citation_page_last ?
_citation_article_id 163201
_citation_year 2012
_citation_DOI 10.1088/0953-8984/24/16/163201
loop_
_citation_author_name
"Perez-Mato, J.M."
_atomic_positions_source_database_code_ICSD 625717
_atomic_positions_source_other .
_transition_temperature 123
_experiment_temperature ?
loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT4 6 1 . primary 1 .
_exptl_crystal_magnetic_properties_details
;
Phase II
only approximate modulation wave vector and moment values
see also: Rev. Mod. Phys. 60, 209 (1988) and PHYSICAL REVIEW B 51, 10336 (1995).
;
_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
2-dim small irrep active (8 possible different ssgroups for this irrep)
;
_parent_space_group.name_H-M 'I m -3m'
_parent_space_group.IT_number 229
_parent_space_group.transform_to_standard_Pp_abc 'a,b,c;0,0,0'
_cell_modulation_dimension 1
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.950000
_space_group.magn_ssg_transform_from_parent_Pp_abc 'a,b,c;0,0,0'
_space_group.magn_ssg_name_BNS "I4/mmm1'(00\g)00sss"
_space_group.magn_point_group "4/mmm1'"
_space_group.magn_point_group_number "15.2.54"
_cell_length_a 2.884
_cell_length_b 2.884
_cell_length_c 2.884
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
loop_
_space_group_symop.magn_ssg_id
_space_group_symop.magn_ssg_operation_algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2,x3,x4,+1
3 -x2,x1,x3,x4,+1
4 x2,-x1,x3,x4,+1
5 -x1,x2,-x3,-x4+1/2,+1
6 x1,-x2,-x3,-x4+1/2,+1
7 x2,x1,-x3,-x4+1/2,+1
8 -x2,-x1,-x3,-x4+1/2,+1
9 -x1,-x2,-x3,-x4,+1
10 x1,x2,-x3,-x4,+1
11 x2,-x1,-x3,-x4,+1
12 -x2,x1,-x3,-x4,+1
13 x1,-x2,x3,x4+1/2,+1
14 -x1,x2,x3,x4+1/2,+1
15 -x2,-x1,x3,x4+1/2,+1
16 x2,x1,x3,x4+1/2,+1
loop_
_space_group_symop.magn_ssg_centering_id
_space_group_symop.magn_ssg_centering_algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2+1/2,x3+1/2,x4,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0 0 0 1
loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Cr1 0,0,0
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Cr1 0 0 0
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_q1_coeff
1 1
loop_
_atom_site_moment_Fourier_atom_site_label
_atom_site_moment_Fourier_axis
_atom_site_moment_Fourier_wave_vector_seq_id
_atom_site_moment_Fourier_param_cos
_atom_site_moment_Fourier_param_sin
Cr1 x 1 0 0
Cr1 y 1 0 0
Cr1 z 1 0.6 0
loop_
_atom_site_moment_Fourier_atom_site_sym_constraints_label
_atom_site_moment_Fourier_sym_constraints_axis
_atom_site_moment_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_moment_Fourier_sym_constraints_param_cos
_atom_site_moment_Fourier_sym_constraints_param_sin
Cr1 x 1 0 0
Cr1 y 1 0 0
Cr1 z 1 Mzcos1 0