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CIF file

# This CIF file was created by TO_anneal version 1.009

data_44_2_15_bgbmin.cif
# energy = 0.514111
#FD = 31.36 T-atoms/1000 Angstroms^3

_cell_length_a           11.3604
_cell_length_b           7.1423
_cell_length_c           6.2877
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m 2'
_symmetry_Int_Tables_number 44

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12629 0.21283 0.00000
O O_11_1 0.36876 0.50000 0.40246
O O_11_2 0.00000 0.32178 0.00014
O O_12_1 0.25225 0.31892 0.04319
O O_12_2 0.11555 0.18987 0.25625
Si Si2 0.37959 0.23018 0.00015
O O_22_1 0.37621 0.00000 0.00215
O O_22_2 0.50000 0.31159 0.11059

_iza_sc_Energy_eV_TO2 = 0.514111

_iza_sc_FrameworkDensity = 31.361669

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

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

#MMJT_TO_anneal_parms 22 11.360360713 7.142334652 6.287652128 0.126291056 0.212832290 0.379587282 0.230184310 0.000145732 0.368756140 0.402459035 0.321778082 0.000142653 0.252254292 0.318922167 0.043188970 0.115547683 0.189867957 0.256250713 0.376206865 0.002152552 0.311592417 0.110593916 0.514110773
# Graph Descriptor
# 44
# 2
# 0 0 
# 6
# 0 15 0
# 0 21 0
# 0 0 1
# 0 13 1
# 1 15 1
# 1 22 1

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44_2_15 Dupes Run TOTOPOL

CIF file