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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_25290_bgbmin.cif
# energy = 0.236823
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           15.7742
_cell_length_b           11.7150
_cell_length_c           5.4339
_cell_angle_alpha        90.0000
_cell_angle_beta         46.1862
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12430 0.18215 0.25770
O O_11_1 0.00000 0.25000 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.11888 0.10930 0.51992
O O_12_2 0.11959 0.11128 0.01516
Si Si2 0.19726 0.11792 0.60955
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.28226 0.00000 0.43951

_iza_sc_Energy_eV_TO2 = 0.236823

_iza_sc_FrameworkDensity = 22.081499

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 15.774227958 11.714983250 5.433863235 0.806102045 0.124301898 0.182154965 0.257695788 0.197261318 0.117917905 0.609547796 0.249999997 0.118876426 0.109295396 0.519917945 0.119591424 0.111276660 0.015155599 0.282262844 0.439506959 0.236822953
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 16 1
# 1 18 1

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12_2_25290 Dupes Run TOTOPOL

CIF file