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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_3_2162_bgbmin.cif
# energy = 0.716747
#FD = 19.44 T-atoms/1000 Angstroms^3

_cell_length_a           11.2028
_cell_length_b           11.2028
_cell_length_c           13.2530
_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 0.57221 0.14442 0.11054
O O_11_1 0.55637 0.19638 0.00000
O O_11_2 0.45053 0.00000 0.10251
O O_12_1 0.53875 0.18791 0.20166
O O_12_2 0.71887 0.14291 0.14436
Si Si2 0.41529 0.17658 0.23974
O O_22_1 0.29404 0.00000 0.24490
O O_23_1 0.50249 0.25855 0.34626
Si Si3 0.66667 0.33333 0.37841
O O_33_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.716747

_iza_sc_FrameworkDensity = 19.438415

_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 11.202798328 13.252978976 0.572207532 0.144415095 0.110540523 0.415285957 0.176584520 0.239736156 0.378406271 0.556365264 0.196375895 0.450533557 0.102507221 0.538753828 0.187907997 0.201658389 0.718870254 0.142908141 0.144359703 0.294038240 0.244897696 0.502485409 0.258554520 0.346264433 0.716747249
# Graph Descriptor
# 189
# 3
# 0 0 2 
# 7
# 0 5 0
# 0 26 0
# 0 0 1
# 0 2 1
# 1 26 1
# 1 0 2
# 2 6 2

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189_3_2162 Dupes Run TOTOPOL

CIF file