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CIF file

# This CIF file was created by TO_anneal version 1.011

data_229_3_4866_bgbmin.cif
# energy = 0.007060
#FD = 15.81 T-atoms/1000 Angstroms^3

_cell_length_a           24.7620
_cell_length_b           24.7620
_cell_length_c           24.7620
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23892 0.15236 0.06283
O O_11_1 0.22529 0.14038 0.00000
O O_11_2 0.19732 0.19732 0.08601
O O_11_3 0.23250 0.09697 0.09697
O O_12_1 0.30027 0.17452 0.06815
Si Si2 0.36157 0.15232 0.06263
O O_22_1 0.37475 0.13926 0.00000
O O_22_2 0.36836 0.09754 0.09754
O O_23_1 0.40336 0.19748 0.08452
Si Si3 0.43635 0.25000 0.06365
O O_33_1 0.42537 0.25915 0.00000

_iza_sc_Energy_eV_TO2 = 0.007060

_iza_sc_FrameworkDensity = 15.807142

_iza_sc_avgTD10 = 707.800

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 146 180 218 260 305 354 407 
1 4 9 18 31 47 68 91 116 147 182 221 263 306 353 406 
1 4 9 18 32 48 66 89 116 146 180 217 258 306 358 406

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 26 24.762014084 0.238918679 0.152355766 0.062834223 0.361574738 0.152316742 0.062627587 0.063649646 0.225287248 0.140375279 0.197315208 0.086005067 0.232497463 0.096969107 0.300267822 0.174516688 0.068153575 0.374748754 0.139264603 0.368363687 0.097535960 0.403358950 0.197481147 0.084523812 0.425369810 0.259151961 0.007060144
# Graph Descriptor
# 229
# 3
# 0 0 5 
# 8
# 0 53 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 53 1
# 1 84 1
# 1 0 2
# 2 53 2

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229_3_4866 Dupes Run TOTOPOL

CIF file