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CIF file

# This CIF file was created by TO_anneal version 1.009

data_23_2_32423_bgbmin.cif
# energy = 0.251875
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           8.8128
_cell_length_b           9.2294
_cell_length_c           8.6382
_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 0.14895 0.10346 0.34115
O O_11_1 0.50000 0.50000 0.14065
O O_12_1 0.10373 0.25000 0.24998
O O_12_2 0.25002 0.14274 0.49996
O O_12_3 0.24999 0.00001 0.23204
Si Si2 0.14897 0.39654 0.15884
O O_22_1 0.50000 0.00000 0.35935

_iza_sc_Energy_eV_TO2 = 0.251875

_iza_sc_FrameworkDensity = 22.772250

_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 20 8.812811543 9.229431741 8.638226640 0.148948361 0.103459700 0.341145666 0.148971808 0.396544836 0.158843053 0.140649780 0.103734981 0.250004470 0.249978832 0.250020122 0.142739296 0.499964154 0.249991884 0.000010983 0.232044062 0.359351964 0.251874871
# Graph Descriptor
# 23
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 13 1
# 0 20 1
# 1 10 1

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23_2_32423 Dupes Run TOTOPOL

CIF file