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CIF file

# This CIF file was created by TO_anneal version 1.009

data_139_3_2868_bgbmin.cif
# energy = 0.082607
#FD = 20.26 T-atoms/1000 Angstroms^3

_cell_length_a           14.0169
_cell_length_b           14.0169
_cell_length_c           14.0654
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10770 0.39900 0.13558
O O_11_1 0.10506 0.39494 0.25000
O O_11_2 0.15724 0.50000 0.10346
O O_11_3 0.00000 0.39692 0.09640
O O_13_1 0.16372 0.30316 0.09603
Si Si2 0.38697 0.38697 0.00000
O O_22_1 0.36782 0.50000 0.00000
O O_23_1 0.34365 0.34365 0.09939
Si Si3 0.26520 0.26520 0.13605
O O_33_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.082607

_iza_sc_FrameworkDensity = 20.264198

_iza_sc_avgTD10 = 896.429

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 46 72 101 137 187 245 298 349 414 497 583 
1 4 11 24 40 60 94 136 169 206 264 332 397 456 522 608 
1 4 10 19 33 56 81 115 164 214 254 306 382 457 526 595

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8
4.10_{2}.6.6.6.6
4.6.4.6.8_{2}.12

#MMJT_TO_anneal_parms 19 14.016919442 14.065444526 0.107697441 0.399004605 0.135582467 0.386973155 0.265196409 0.136053972 0.394939864 0.157244650 0.103464913 0.396918090 0.096395583 0.163718474 0.303164150 0.096034526 0.367819413 0.343652729 0.099393184 0.082606947
# Graph Descriptor
# 139
# 3
# 0 6 16 
# 7
# 0 22 0
# 0 39 0
# 0 40 0
# 0 0 2
# 1 5 1
# 1 0 2
# 2 22 2

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139_3_2868 Dupes Run TOTOPOL

CIF file