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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_21577_bgbmin.cif
# energy = 0.243002
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           7.8196
_cell_length_b           11.1599
_cell_length_c           7.9332
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19999 0.37484 0.30230
O O_11_1 0.00000 0.36313 0.25000
O O_12_1 0.30069 0.25139 0.24866
O O_12_2 0.24986 0.11697 0.00018
O O_12_3 0.25108 0.00128 0.28991
Si Si2 0.20014 0.12710 0.19751
O O_22_1 0.00000 0.13817 0.25000

_iza_sc_Energy_eV_TO2 = 0.243002

_iza_sc_FrameworkDensity = 23.111527

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 7.819559937 11.159883819 7.933217364 0.199987073 0.374842437 0.302298409 0.200136836 0.127102258 0.197514262 0.363125830 0.300689054 0.251386475 0.248656312 0.249856782 0.116968967 0.000175819 0.251075726 0.001278310 0.289907633 0.138174044 0.243002067
# Graph Descriptor
# 20
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 13 1
# 0 17 1
# 1 15 1

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20_2_21577 Dupes Run TOTOPOL

CIF file