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CIF file

# This CIF file was created by TO_anneal version 1.009

data_109_2_5_bgbmin.cif
# energy = 0.851330
#FD = 29.36 T-atoms/1000 Angstroms^3

_cell_length_a           11.1192
_cell_length_b           11.1192
_cell_length_c           8.8166
_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 0.18611 0.13151 0.00000
O O_11_1 0.14436 0.17127 0.17848
O O_11_2 0.00000 0.37495 0.20700
O O_12_1 0.25109 0.38413 0.21242
Si Si2 0.37020 0.31672 0.16763
O O_22_1 0.32135 0.36044 0.00002
O O_22_2 0.50000 0.38013 0.20828

_iza_sc_Energy_eV_TO2 = 0.851330

_iza_sc_FrameworkDensity = 29.356437

_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 11.119171642 8.816612877 0.186109103 0.131509123 0.370200200 0.316716657 0.167631339 0.144362607 0.171269023 0.178482594 0.374946204 0.206997034 0.251088876 0.384126469 0.212417059 0.321348000 0.360436228 0.000018085 0.380125334 0.208284802 0.851330107
# Graph Descriptor
# 109
# 2
# 0 0 
# 5
# 0 9 0
# 0 15 0
# 0 9 1
# 1 9 1
# 1 18 1

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109_2_5 Dupes Run TOTOPOL

CIF file