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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_16155_bgbmin.cif
# energy = 0.010875
#FD = 18.65 T-atoms/1000 Angstroms^3

_cell_length_a           18.5611
_cell_length_b           17.5640
_cell_length_c           9.7207
_cell_angle_alpha        90.0000
_cell_angle_beta         164.2907
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20631 0.09195 0.49483
O O_11_1 0.00000 0.12205 1.00000
O O_11_2 0.50000 0.12469 1.00000
O O_11_3 0.21375 0.00000 0.50795
O O_12_1 0.11337 0.12203 0.47431
Si Si2 0.09938 0.20370 0.52609
O O_22_1 0.00000 0.19131 0.50000
O O_22_2 0.39345 0.24140 0.06637

_iza_sc_Energy_eV_TO2 = 0.010875

_iza_sc_FrameworkDensity = 18.647307

_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 21 18.561068075 17.564028761 9.720695557 2.867413517 0.206309498 0.091951905 0.494832829 0.099376861 0.203702379 0.526087802 0.122048078 0.124694266 0.213747629 0.507948309 0.113366436 0.122032363 0.474310082 0.191307295 0.393453611 0.241404322 0.066371205 0.010875080
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 8 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 22 1

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12_2_16155 Dupes Run TOTOPOL

CIF file