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CIF file

# This CIF file was created by TO_anneal version 1.009

data_166_2_148_bgbmin.cif
# energy = 0.007269
#FD = 14.92 T-atoms/1000 Angstroms^3

_cell_length_a           13.6516
_cell_length_b           13.6516
_cell_length_c           29.9068
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22518 0.22575 0.05168
O O_11_1 0.26086 0.26086 0.00000
O O_11_2 0.09237 0.18475 0.05833
O O_11_3 0.24774 0.12387 0.06522
O O_12_1 0.30069 0.33335 0.08330
Si Si2 0.33275 0.44083 0.11501
O O_22_1 0.33333 0.40555 0.16667
O O_22_2 0.45718 0.54282 0.10151
O O_22_3 0.24090 0.48180 0.10844

_iza_sc_Energy_eV_TO2 = 0.007269

_iza_sc_FrameworkDensity = 14.916428

_iza_sc_avgTD10 = 677.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 85 110 140 173 208 246 289 336 385 
1 4 9 17 29 45 64 85 110 140 173 208 246 289 336 385

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 21 13.651598541 29.906803586 0.225178351 0.225754513 0.051679744 0.332750975 0.440829340 0.115010930 0.260864874 0.184749362 0.058333501 0.123872391 0.065222029 0.300692767 0.333354950 0.083304926 0.405546767 0.542816587 0.101507977 0.481795189 0.108435592 0.007269221
# Graph Descriptor
# 166
# 2
# 0 0 
# 7
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 34 1
# 1 35 1

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166_2_148 Dupes Run TOTOPOL

CIF file