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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_29441_bgbmin.cif
# energy = 0.045351
#FD = 19.19 T-atoms/1000 Angstroms^3

_cell_length_a           11.7233
_cell_length_b           11.7233
_cell_length_c           15.7647
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49820 0.24910 0.00000
O O_11_1 0.59169 0.18337 0.00000
O O_13_1 0.40668 0.20334 0.08369
Si Si2 0.31578 0.15789 0.50000
O O_22_1 0.22340 0.00000 0.50000
O O_24_1 0.40739 0.20370 0.41636
Si Si3 0.31576 0.15788 0.16646
O O_33_1 0.22338 0.00000 0.16636
O O_34_1 0.40695 0.20348 0.25000
Si Si4 0.49819 0.24909 0.33352
O O_44_1 0.59168 0.18337 0.33356

_iza_sc_Energy_eV_TO2 = 0.045351

_iza_sc_FrameworkDensity = 19.185988

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 11.723316287 15.764737393 0.249099167 0.157890340 0.157878476 0.166455941 0.249094143 0.333517964 0.183370637 0.203341769 0.083685174 0.223400819 0.203696536 0.416355885 0.223379246 0.166355922 0.203476273 0.249995373 0.183367422 0.333562428 0.045350975
# Graph Descriptor
# 191
# 4
# 8 9 19 19 
# 7
# 0 2 0
# 0 0 2
# 1 7 1
# 1 0 3
# 2 7 2
# 2 0 3
# 3 2 3

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191_4_29441 Dupes Run TOTOPOL

CIF file