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CIF file

# This CIF file was created by TO_anneal version 1.009

data_23_2_26647_bgbmin.cif
# energy = 0.228881
#FD = 23.08 T-atoms/1000 Angstroms^3

_cell_length_a           8.7907
_cell_length_b           8.5463
_cell_length_c           9.2260
_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 0.09909 0.16312 0.10042
O O_11_1 0.50000 0.50000 0.36369
O O_11_2 0.50000 0.22129 0.50000
O O_12_1 0.14337 0.25000 0.24999
O O_12_2 0.25000 0.14733 0.00000
Si Si2 0.09910 0.33690 0.39957
O O_22_1 0.50000 0.00000 0.13632
O O_22_2 0.50000 0.27868 0.00000

_iza_sc_Energy_eV_TO2 = 0.228881

_iza_sc_FrameworkDensity = 23.083701

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 8.790674430 8.546321046 9.225993589 0.099086234 0.163116685 0.100418591 0.099096436 0.336900096 0.399573906 0.363692414 0.221287442 0.143370518 0.250003192 0.249992055 0.249995413 0.147333624 0.000000266 0.136321698 0.278676669 0.228881436
# Graph Descriptor
# 23
# 2
# 0 0 
# 6
# 0 9 0
# 0 15 0
# 0 0 1
# 0 14 1
# 1 10 1
# 1 16 1

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23_2_26647 Dupes Run TOTOPOL

CIF file