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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_12453_bgbmin.cif
# energy = 0.015654
#FD = 17.70 T-atoms/1000 Angstroms^3

_cell_length_a           17.3818
_cell_length_b           17.3818
_cell_length_c           15.5444
_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 0.48923 0.15859 0.17046
O O_11_1 0.56951 0.13901 0.19022
O O_11_2 0.52896 0.26448 0.15821
O O_12_1 0.42000 0.12347 0.24951
O O_13_1 0.43796 0.10720 0.08417
Si Si2 0.36908 0.09750 0.34066
O O_22_1 0.34048 0.17024 0.36606
O O_22_2 0.28117 0.00000 0.33333
O O_24_1 0.43393 0.09497 0.41415
Si Si3 0.37930 0.09851 0.00000
O O_33_1 0.29054 0.00000 0.00000
O O_33_2 0.35293 0.17647 0.00000
Si Si4 0.48414 0.14993 0.50000
O O_44_1 0.58533 0.17067 0.50000
O O_44_2 0.48463 0.24232 0.50000

_iza_sc_Energy_eV_TO2 = 0.015654

_iza_sc_FrameworkDensity = 17.702579

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 33 17.381811696 15.544445840 0.489228479 0.158588997 0.170458840 0.369081015 0.097501912 0.340658174 0.379302608 0.098511670 0.484143231 0.149928101 0.139011359 0.190221754 0.264480901 0.158211263 0.420002493 0.123469311 0.249514341 0.437964932 0.107197472 0.084168955 0.170241914 0.366056996 0.281172333 0.333325042 0.433931500 0.094966048 0.414147788 0.290541408 0.176465922 0.170668146 0.242316519 0.015654130
# Graph Descriptor
# 191
# 4
# 0 0 14 15 
# 11
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 47 1
# 1 49 1
# 1 0 3
# 2 11 2
# 2 23 2
# 3 22 3
# 3 24 3

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191_4_12453 Dupes Run TOTOPOL

CIF file