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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_47811_bgbmin.cif
# energy = 0.002728
#FD = 14.97 T-atoms/1000 Angstroms^3

_cell_length_a           26.0293
_cell_length_b           26.0293
_cell_length_c           13.6633
_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 0.54740 0.21549 0.10928
O O_11_1 0.52066 0.19427 0.00000
O O_11_2 0.60094 0.20187 0.12711
O O_11_3 0.57222 0.28611 0.12048
O O_12_1 0.49610 0.17983 0.19000
Si Si2 0.42750 0.15375 0.22124
O O_22_1 0.41576 0.20788 0.24557
O O_23_1 0.38477 0.11448 0.13240
O O_24_1 0.41315 0.11244 0.31761
Si Si3 0.31583 0.06659 0.11110
O O_33_1 0.29943 0.07462 0.00000
O O_33_2 0.30484 0.00000 0.12535
O O_35_1 0.27394 0.07727 0.18588
Si Si4 0.35805 0.06787 0.38664
O O_44_1 0.37912 0.07891 0.50000
O O_44_2 0.33710 0.00000 0.35674
O O_45_1 0.30339 0.08018 0.37206
Si Si5 0.25004 0.06754 0.29733
O O_55_1 0.22625 0.11312 0.32056
O O_55_2 0.19622 0.00000 0.31105

_iza_sc_Energy_eV_TO2 = 0.002728

_iza_sc_FrameworkDensity = 14.968230

_iza_sc_avgTD10 = 662.400

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 144 173 205 240 278 322 376 
1 4 10 18 26 41 65 87 108 137 173 210 244 283 333 385 
1 4 9 16 25 38 57 83 112 135 159 199 251 301 344 385 
1 4 9 17 29 45 64 86 111 136 164 203 251 298 340 380 
1 4 9 17 27 39 57 80 106 136 169 205 245 290 338 386

loop_
_iza_sc_VertexSymbols
4.4.4.12_{5}.6.6
4.4.6.6_{2}.6_{2}.12_{3}
4.4.4.6.6_{2}.8_{2}
4.4.4.8_{2}.6_{2}.8_{2}
4.6_{2}.4.6_{2}.4.12

#MMJT_TO_anneal_parms 52 26.029320085 13.663265745 0.547402740 0.215489278 0.109275157 0.427497607 0.153745540 0.221242635 0.315828422 0.066587917 0.111103355 0.358052517 0.067871485 0.386642170 0.250044930 0.067542445 0.297325895 0.520664354 0.194269572 0.201874095 0.127105066 0.286109659 0.120479399 0.496102512 0.179828423 0.189999553 0.207879728 0.245574515 0.384773384 0.114478915 0.132398199 0.413147710 0.112440611 0.317609542 0.299431094 0.074620927 0.304843386 0.125354843 0.273944565 0.077271441 0.185877608 0.379116602 0.078912563 0.337104234 0.356744014 0.303385411 0.080184336 0.372063448 0.113122520 0.320559559 0.196223826 0.311054954 0.002727555
# Graph Descriptor
# 191
# 5
# 0 0 0 0 0 
# 15
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 47 1
# 1 0 2
# 1 0 3
# 2 33 2
# 2 49 2
# 2 0 4
# 3 34 3
# 3 49 3
# 3 0 4
# 4 47 4
# 4 49 4

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191_5_47811 Dupes Run TOTOPOL

CIF file