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CIF file

# This CIF file was created by TO_anneal version 1.009

data_189_2_50_bgbmin.cif
# energy = 0.004895
#FD = 20.27 T-atoms/1000 Angstroms^3

_cell_length_a           11.6985
_cell_length_b           11.6985
_cell_length_c           7.4919
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29448 0.14880 0.20429
O O_11_1 0.34432 0.18814 0.00000
O O_11_2 0.25099 0.25099 0.28215
O O_11_3 0.16915 0.00000 0.20986
O O_12_1 0.41285 0.15533 0.32301
Si Si2 0.50202 0.21847 0.50000
O O_22_1 0.56447 0.37759 0.50000

_iza_sc_Energy_eV_TO2 = 0.004895

_iza_sc_FrameworkDensity = 20.271740

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 18 11.698496786 7.491878580 0.294478925 0.148796123 0.204294110 0.502020950 0.218468093 0.344319446 0.188142080 0.250993197 0.282151843 0.169151144 0.209862540 0.412848001 0.155330189 0.323014986 0.564467915 0.377593251 0.004894954
# Graph Descriptor
# 189
# 2
# 0 4 
# 5
# 0 5 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 2 1

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189_2_50 Dupes Run TOTOPOL

CIF file