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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_47345_bgbmin.cif
# energy = 0.188680
#FD = 23.48 T-atoms/1000 Angstroms^3

_cell_length_a           11.2740
_cell_length_b           11.2740
_cell_length_c           5.3604
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11738 0.30969 0.18871
O O_11_1 0.00000 0.22545 0.25000
O O_12_1 0.25003 0.25001 0.18084
O O_12_2 0.12758 0.40261 0.41759
O O_12_3 0.37245 0.09740 0.41762
Si Si2 0.38265 0.19032 0.18875
O O_22_1 0.50000 0.27459 0.25000

_iza_sc_Energy_eV_TO2 = 0.188680

_iza_sc_FrameworkDensity = 23.483574

_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 11.274013754 5.360418046 0.117380999 0.309692277 0.188711707 0.382649904 0.190324482 0.188753477 0.225447170 0.250030869 0.250013681 0.180836297 0.127581497 0.402606585 0.417591796 0.372448490 0.097396012 0.417620163 0.274594989 0.188679776
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 25 1
# 0 26 1
# 1 14 1

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112_2_47345 Dupes Run TOTOPOL

CIF file