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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_23146_bgbmin.cif
# energy = 0.212061
#FD = 23.24 T-atoms/1000 Angstroms^3

_cell_length_a           8.5085
_cell_length_b           22.1830
_cell_length_c           7.2961
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06098 0.06096 0.21642
O O_11_1 0.00000 0.00000 0.31675
O O_11_2 0.00000 0.05899 1.00000
O O_11_3 0.25000 0.05959 0.25000
O O_12_1 0.00000 0.12454 0.31590
Si Si2 0.06377 0.18354 0.20558
O O_22_1 0.00000 0.17448 1.00000
O O_22_2 0.25000 0.18495 0.25000
O O_22_3 0.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.212061

_iza_sc_FrameworkDensity = 23.237366

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 8.508516091 22.182953760 7.296084957 0.060976656 0.060956317 0.216415825 0.063773821 0.183540125 0.205578093 0.316745273 0.058988982 0.059594702 0.000000041 0.124538313 0.315898390 0.174483722 0.184946415 0.000000252 0.212061169
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 13 0
# 0 16 0
# 0 0 1
# 1 13 1
# 1 16 1
# 1 21 1

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22_2_23146 Dupes Run TOTOPOL

CIF file