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CIF file

# This CIF file was created by TO_anneal version 1.011

data_229_3_6349_bgbmin.cif
# energy = 0.495825
#FD = 2.62 T-atoms/1000 Angstroms^3

_cell_length_a           38.0092
_cell_length_b           38.0092
_cell_length_c           38.0092
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46298 0.40354 0.00000
O O_11_1 0.50000 0.42616 0.00000
O O_11_2 0.42868 0.42868 0.00000
O O_12_1 0.46436 0.12114 0.03515
Si Si2 0.46046 0.14551 0.00000
O O_22_1 0.50000 0.15429 0.00000
O O_23_1 0.43984 0.18619 0.00000
Si Si3 0.46064 0.22669 0.00000
O O_33_1 0.50000 0.21662 0.00000
O O_33_2 0.46277 0.25000 0.03723

_iza_sc_Energy_eV_TO2 = 0.495825

_iza_sc_FrameworkDensity = 2.622376

_iza_sc_avgTD10 = 109.333

loop_
_iza_sc_CoordinationSequence
1 4 6 8 9 8 8 12 16 20 24 24 24 32 40 52 
1 4 5 8 8 8 12 12 12 20 20 24 32 32 36 52 
1 4 5 4 8 12 12 12 12 12 20 28 32 36 36 36

loop_
_iza_sc_VertexSymbols
3.8.3.0.3.0
3.4.3.0.3.0
3.4.3.0.3.0

#MMJT_TO_anneal_parms 17 38.009238769 0.462983581 0.403535370 0.460463390 0.145511313 0.460644089 0.226686595 0.426157069 0.428681364 0.464362922 0.121136038 0.035146271 0.154286776 0.439836978 0.186190913 0.216618790 0.037227931 0.495825144
# Graph Descriptor
# 229
# 3
# 10 10 10 
# 7
# 0 5 0
# 0 24 0
# 0 43 1
# 1 5 1
# 1 0 2
# 2 5 2
# 2 43 2

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229_3_6349 Dupes Run TOTOPOL

CIF file