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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_350458_bgbmin.cif
# energy = 0.205554
#FD = 24.74 T-atoms/1000 Angstroms^3

_cell_length_a           8.8802
_cell_length_b           8.8802
_cell_length_c           16.4016
_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 0.16281 0.43145 0.10660
O O_11_1 0.00000 0.50000 0.12500
O O_11_2 0.15522 0.25000 0.12500
O O_12_1 0.30129 1.00000 0.08649
O O_12_2 0.16910 0.48263 0.01098
Si Si2 0.36700 0.84348 0.04751
O O_22_1 0.41048 0.75000 0.12500
O O_22_2 0.23028 0.76972 0.00000

_iza_sc_Energy_eV_TO2 = 0.205554

_iza_sc_FrameworkDensity = 24.741157

_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 8.880176880 16.401619959 0.162809217 0.431448857 0.106599073 0.366996832 0.843482023 0.047513470 0.124999986 0.155217294 0.301287048 0.999999067 0.086487100 0.169099500 0.482627625 0.010979625 0.410479408 0.769721174 0.205553815
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 13 0
# 0 14 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_350458 Dupes Run TOTOPOL

CIF file