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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_3_2152_bgbmin.cif
# energy = 0.002074
#FD = 14.75 T-atoms/1000 Angstroms^3

_cell_length_a           13.0714
_cell_length_b           13.0714
_cell_length_c           12.8307
_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 0.43724 0.30323 0.11778
O O_11_1 0.43110 0.25555 0.00000
O O_11_2 0.33020 0.33020 0.13566
O O_12_1 0.42499 0.20376 0.20022
O O_12_2 0.57663 0.13922 0.13531
Si Si2 0.49556 0.13587 0.23233
O O_22_1 0.40142 0.00000 0.26173
O O_23_1 0.57895 0.20047 0.33226
Si Si3 0.66667 0.33333 0.37410
O O_33_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.002074

_iza_sc_FrameworkDensity = 14.748095

_iza_sc_avgTD10 = 667.286

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 39 61 86 111 141 173 202 240 293 344 388 
1 4 9 17 28 42 60 84 113 140 169 211 254 287 329 386 
1 4 9 18 30 43 62 85 105 135 180 217 251 295 330 366

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.8_{2}.6_{2}.8
4.8.4.8.4.8

#MMJT_TO_anneal_parms 24 13.071369807 12.830668212 0.437243248 0.303232733 0.117781864 0.495558819 0.135872222 0.232329203 0.374098023 0.431098995 0.255553088 0.330204215 0.135655280 0.424985151 0.203759835 0.200218195 0.576628788 0.139216988 0.135313290 0.401424296 0.261731280 0.578954984 0.200471247 0.332257167 0.002074368
# Graph Descriptor
# 189
# 3
# 0 0 2 
# 7
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 1
# 1 26 1
# 1 0 2
# 2 6 2

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189_3_2152 Dupes Run TOTOPOL

CIF file