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#$Date: 2025-06-07 05:00:35 +0300 (Sat, 07 Jun 2025) $
#$Revision: 300012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574847
loop_
_publ_author_name
'Nguyen, Tri Minh'
'Tawfik, Sherif Abdulkader'
'Tran, Truyen'
'Gupta, Sunil'
'Rana, Santu'
'Venkatesh, Svetha'
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH00767D
_journal_year                    2025
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Br8 Li8'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99997663
_cell_angle_beta                 90.00007064
_cell_angle_gamma                89.99996284
_cell_formula_units_Z            8
_cell_length_a                   10.03026185
_cell_length_b                   10.03027612
_cell_length_c                   4.23379761
_cell_volume                     425.947
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiBr
_cod_original_cell_volume        425.94669541
_cod_original_formula_sum        'Li8 Br8'
_cod_database_code               1574847
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75045568 0.58101922 0.75021664 1
Li Li1 1 0.41898177 0.75045587 0.24978146 1
Li Li2 1 0.25045504 0.08102024 0.74977945 1
Li Li3 1 0.58101905 0.24954400 0.24978354 1
Li Li4 1 0.74954574 0.91897882 0.74978350 1
Li Li5 1 0.24954402 0.41898171 0.75021961 1
Li Li6 1 0.91897854 0.25045456 0.25021622 1
Li Li7 1 0.08102015 0.74954535 0.25021959 1
Br Br8 1 0.24978282 0.94228600 0.24955006 1
Br Br9 1 0.05771335 0.24978284 0.75044691 1
Br Br10 1 0.74978112 0.44228578 0.25044662 1
Br Br11 1 0.94228685 0.75021695 0.75044830 1
Br Br12 1 0.25021863 0.55771567 0.25044948 1
Br Br13 1 0.75021727 0.05771255 0.24955353 1
Br Br14 1 0.55771484 0.74978172 0.74955243 1
Br Br15 1 0.44228513 0.25021874 0.74955266 1
