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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_8694_bgbmin.cif
# energy = 0.575140
#FD = 21.94 T-atoms/1000 Angstroms^3

_cell_length_a           8.5243
_cell_length_b           8.5243
_cell_length_c           10.0360
_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 0.06066 0.31723 0.13683
O O_11_1 0.00000 0.50000 0.12277
O O_11_2 0.00000 0.23104 1.00000
O O_11_3 0.24903 0.24903 0.16329
O O_12_1 0.04832 0.30415 0.73254
Si Si2 0.11013 0.33448 0.58140
O O_22_1 0.00000 0.21881 0.50000
O O_22_2 0.13920 0.50000 0.50000
O O_22_3 0.28370 0.28370 0.58392

_iza_sc_Energy_eV_TO2 = 0.575140

_iza_sc_FrameworkDensity = 21.940493

_iza_sc_avgTD10 = 1126.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 72 106 144 190 247 309 374 443 526 614 706 
1 4 11 23 40 63 98 140 184 238 298 362 434 514 596 685

loop_
_iza_sc_VertexSymbols
4.6.5_{2}.6.6.12_{16}
4.6.5.6.5.8

#MMJT_TO_anneal_parms 19 8.524269175 10.035968674 0.060657021 0.317227354 0.136831351 0.110126585 0.334481432 0.581401660 0.122770458 0.231041678 0.249029387 0.163289259 0.048315299 0.304150437 0.732538238 0.218808159 0.139197561 0.283696152 0.583923275 0.575140063
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 42 0
# 0 25 1
# 1 25 1
# 1 34 1
# 1 42 1

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111_2_8694 Dupes Run TOTOPOL

CIF file