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CIF file

# This CIF file was created by TO_anneal version 1.009

data_187_2_9_bgbmin.cif
# energy = 0.008659
#FD = 16.12 T-atoms/1000 Angstroms^3

_cell_length_a           13.2320
_cell_length_b           13.2320
_cell_length_c           7.3621
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33316 0.43696 0.21647
O O_11_1 0.33147 0.41559 0.00000
O O_11_2 0.42898 0.57102 0.26359
O O_11_3 0.20524 0.41048 0.28197
O O_12_1 0.36643 0.34991 0.32005
Si Si2 0.42880 0.33596 0.50000
O O_22_1 0.56599 0.43401 0.50000
O O_22_2 0.41537 0.20768 0.50000

_iza_sc_Energy_eV_TO2 = 0.008659

_iza_sc_FrameworkDensity = 16.124628

_iza_sc_avgTD10 = 739.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408 
1 4 10 20 32 46 66 94 128 162 192 222 262 318 382 440

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.8.4.8.6.6

#MMJT_TO_anneal_parms 18 13.232013138 7.362076518 0.333163315 0.436962907 0.216465795 0.428796260 0.335964375 0.331467948 0.415589568 0.571022837 0.263588662 0.410483355 0.281972863 0.366427399 0.349907694 0.320052862 0.434010832 0.207684191 0.008658655
# Graph Descriptor
# 187
# 2
# 0 5 
# 6
# 0 7 0
# 0 22 0
# 0 23 0
# 0 0 1
# 1 22 1
# 1 25 1

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187_2_9 Dupes Run TOTOPOL

CIF file