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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_8663_bgbmin.cif
# energy = 0.198212
#FD = 22.64 T-atoms/1000 Angstroms^3

_cell_length_a           8.0866
_cell_length_b           8.0866
_cell_length_c           10.8089
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07338 0.31190 0.12416
O O_11_1 0.00000 0.50000 0.12345
O O_11_2 0.00000 0.22721 1.00000
O O_11_3 0.27651 0.27651 0.12441
O O_12_1 0.00000 0.23256 0.74999
Si Si2 0.07338 0.31191 0.62416
O O_22_1 0.00000 0.50000 0.62345
O O_22_2 0.00000 0.22720 0.50000
O O_22_3 0.27651 0.27651 0.62442

_iza_sc_Energy_eV_TO2 = 0.198212

_iza_sc_FrameworkDensity = 22.636419

_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 8.086598483 10.808875338 0.073375770 0.311901680 0.124163184 0.073383774 0.311905474 0.624155311 0.123451958 0.227209153 0.276505530 0.124410913 0.000004052 0.232556964 0.749992633 0.623450724 0.227201061 0.276507960 0.624419875 0.198212207
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 42 0
# 0 25 1
# 1 6 1
# 1 25 1
# 1 42 1

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111_2_8663 Dupes Run TOTOPOL

CIF file