# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_POSCAR-fullrelax-0GPa-LDA
_database_code_depnum_ccdc_archive 'CCDC 2349603'
loop_
_audit_author_name
_audit_author_address
'Qianqian Wang'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PCCM
_symmetry_Int_Tables_number      49
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z+1/2
x,-y,-z+1/2
-x,-y,-z
x,y,-z
x,-y,z+1/2
-x,y,z+1/2
_cell_length_a                   3.8239
_cell_length_b                   3.9834
_cell_length_c                   6.8586
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Si1 Si 0.24928 0.17490 1.00000 0.01267 Uiso 1.00
Si5 Si 0.50000 0.50000 0.75000 0.01267 Uiso 1.00
_chemical_name_systematic        Si
