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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18185_bgbmin.cif
# energy = 0.236078
#FD = 22.12 T-atoms/1000 Angstroms^3

_cell_length_a           11.3469
_cell_length_b           11.7384
_cell_length_c           5.4311
_cell_angle_alpha        90.0000
_cell_angle_beta         89.5827
_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 0.12459 0.18185 0.00706
O O_11_1 0.00000 0.25000 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.11952 0.10883 0.25701
O O_12_2 0.12170 0.11092 0.75422
Si Si2 0.19865 0.11774 0.50284
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.28371 0.00000 0.50084

_iza_sc_Energy_eV_TO2 = 0.236078

_iza_sc_FrameworkDensity = 22.118649

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 11.346904988 11.738426532 5.431072363 1.563513870 0.124586201 0.181850270 0.007058429 0.198647839 0.117742212 0.502835498 0.249999722 0.119522544 0.108828765 0.257009788 0.121703427 0.110918156 0.754215657 0.283714935 0.500842325 0.236077976
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 16 1
# 1 18 1

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12_2_18185 Dupes Run TOTOPOL

CIF file