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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_21498_bgbmin.cif
# energy = 0.547259
#FD = 22.87 T-atoms/1000 Angstroms^3

_cell_length_a           25.6404
_cell_length_b           12.0485
_cell_length_c           5.3863
_cell_angle_alpha        90.0000
_cell_angle_beta         155.1371
_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 0.13452 0.17113 0.53718
O O_11_1 0.00000 0.23340 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.12435 0.10548 0.22898
O O_12_2 0.18593 0.10425 0.00000
Si Si2 0.22882 0.11487 0.46140
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.32250 0.00000 0.88972

_iza_sc_Energy_eV_TO2 = 0.547259

_iza_sc_FrameworkDensity = 22.869710

_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 25.640423053 12.048506771 5.386265907 2.707652735 0.134524960 0.171126211 0.537178940 0.228818870 0.114869067 0.461398808 0.233404190 0.124354938 0.105479425 0.228983640 0.185925934 0.104245255 0.000003207 0.322497775 0.889720558 0.547258693
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 17 0
# 0 0 1
# 0 1 1
# 1 16 1
# 1 18 1

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12_2_21498 Dupes Run TOTOPOL

CIF file