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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_241866_bgbmin.cif
# energy = 0.809256
#FD = 30.16 T-atoms/1000 Angstroms^3

_cell_length_a           6.7466
_cell_length_b           6.7466
_cell_length_c           23.3138
_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 0.22858 0.02685 0.05478
O O_11_1 0.00000 1.00000 0.05299
O O_11_2 0.20689 0.20689 0.00000
O O_12_1 0.31055 0.79294 0.04954
O O_12_2 0.28621 0.44657 0.12499
Si Si2 0.17735 0.61135 0.08156
O O_22_1 0.00000 0.50000 0.04445
O O_22_2 0.06151 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.809256

_iza_sc_FrameworkDensity = 30.155151

_iza_sc_avgTD10 = 449.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 16 25 37 56 79 95 115 148 172 194 233 266 
1 4 7 11 16 24 38 58 80 98 116 147 173 201 227 275

loop_
_iza_sc_VertexSymbols
3.4.4.16_{56}.16_{16}.16_{20}
3.4.3.16_{52}.16_{20}.0

#MMJT_TO_anneal_parms 18 6.746636476 23.313842378 0.228578977 0.026851898 0.054783599 0.177349035 0.611351639 0.081564024 0.052991881 0.206892499 0.310551316 0.792940430 0.049538239 0.286208396 0.446572503 0.124985277 0.044452397 0.061514083 0.809255874
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 13 1
# 1 4 1
# 1 14 1

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98_2_241866 Dupes Run TOTOPOL

CIF file