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CIF file

# This CIF file was created by TO_anneal version 1.009

data_23_2_32459_bgbmin.cif
# energy = 0.001187
#FD = 21.42 T-atoms/1000 Angstroms^3

_cell_length_a           12.7830
_cell_length_b           4.9990
_cell_length_c           11.6874
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 2 2'
_symmetry_Int_Tables_number 23

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11479 0.07868 0.23917
O O_11_1 0.50000 0.50000 0.30934
O O_12_1 0.20129 0.03861 0.13907
O O_12_2 0.11451 0.38845 0.27992
O O_12_3 0.35631 0.38843 0.15303
Si Si2 0.32675 0.07861 0.12797
O O_22_1 0.36437 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.001187

_iza_sc_FrameworkDensity = 21.423084

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 12.783046911 4.999015677 11.687432277 0.114787949 0.078681191 0.239173842 0.326748794 0.078606507 0.127969358 0.309337989 0.201293654 0.038611779 0.139066381 0.114506909 0.388447569 0.279919591 0.356309616 0.388431725 0.153027708 0.364368315 0.001187143
# Graph Descriptor
# 23
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 19 1
# 0 20 1
# 1 21 1

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23_2_32459 Dupes Run TOTOPOL

CIF file