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CIF file

# This CIF file was created by TO_anneal version 1.009

data_109_2_1_bgbmin.cif
# energy = 0.643359
#FD = 28.75 T-atoms/1000 Angstroms^3

_cell_length_a           11.0784
_cell_length_b           11.0784
_cell_length_c           9.0678
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 m d'
_symmetry_Int_Tables_number 109

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33050 0.13971 0.00000
O O_11_1 0.19623 0.13634 0.08398
O O_11_2 0.00000 0.11489 0.24999
O O_12_1 0.39065 0.24853 0.08375
Si Si2 0.32855 0.36137 0.16193
O O_22_1 0.19120 0.36328 0.08076
O O_22_2 0.38411 0.50000 0.13673

_iza_sc_Energy_eV_TO2 = 0.643359

_iza_sc_FrameworkDensity = 28.753687

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774 
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 20 11.078409796 9.067792674 0.330498451 0.139711792 0.328551290 0.361370776 0.161932986 0.196228181 0.136339344 0.083975562 0.114894480 0.249992714 0.390652009 0.248531044 0.083753382 0.191201454 0.363278970 0.080755375 0.384112181 0.136733370 0.643358869
# Graph Descriptor
# 109
# 2
# 0 0 
# 5
# 0 9 0
# 0 15 0
# 0 0 1
# 1 9 1
# 1 16 1

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109_2_1 Dupes Run TOTOPOL

CIF file