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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_421126_bgbmin.cif
# energy = 0.205123
#FD = 24.80 T-atoms/1000 Angstroms^3

_cell_length_a           8.8687
_cell_length_b           8.8687
_cell_length_c           16.4045
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33621 0.06851 0.10760
O O_11_1 0.50000 1.00000 0.12500
O O_11_2 0.34393 0.25000 0.12500
O O_12_1 0.19780 0.49969 0.08504
O O_12_2 0.32862 0.01806 0.01206
Si Si2 0.13165 0.65729 0.04706
O O_22_1 0.08751 0.75000 0.12500
O O_22_2 0.26870 0.73130 0.00000

_iza_sc_Energy_eV_TO2 = 0.205123

_iza_sc_FrameworkDensity = 24.801122

_iza_sc_avgTD10 = 1171.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 73 115 155 200 253 307 370 443 519 605 698 
1 4 9 20 43 73 107 152 197 245 309 375 442 520 601 687

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.8_{2}.6_{2}.10_{4}
4.4.4.8_{2}.6.10_{6}

#MMJT_TO_anneal_parms 18 8.868662889 16.404475430 0.336214780 0.068506798 0.107601237 0.131653130 0.657291812 0.047064302 0.124999925 0.343925968 0.197797492 0.499689600 0.085044190 0.328622876 0.018060863 0.012055516 0.087510679 0.731304850 0.205123024
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 13 1
# 0 21 1
# 1 14 1
# 1 22 1

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98_2_421126 Dupes Run TOTOPOL

CIF file