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189_5_16389174 Dupes Run TOTOPOL

Structure Data

Name

189_5_16389174

Type Code

DOH

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

18.354

UC volume (Å³)

1852.477

avg. TD₁₀

1003

Lattice Parameters

13.794

11.241

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 63 91 128 171 214 259 313 381 449 521 594
VS T1	4.5.5.6.5.6
CS T2	1 4 12 25 42 68 90 122 167 210 268 318 374 444 507 606
VS T2	5.5.5.5.5.6
CS T3	1 4 12 24 36 61 101 133 156 204 256 314 391 444 492 589
VS T3	5.5.5.5.5.5
CS T4	1 4 12 23 41 64 92 128 167 207 259 318 378 447 514 588
VS T4	5.5.5.5.5.6

Topological Spheres data

D_i	D_f	D_sf
6.97	2.29	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_16389174_bgbmin.cif
# energy = 0.038097
#FD = 18.35 T-atoms/1000 Angstroms^3

_cell_length_a           13.7944
_cell_length_b           13.7944
_cell_length_c           11.2413
_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 0.41822 0.21712 0.27087
O O_12_1 0.54297 0.24026 0.30918
O O_13_1 0.33979 0.19648 0.38505
O O_14_1 0.42938 0.31880 0.19429
O O_15_1 0.35563 0.10984 0.18761
Si Si2 0.66667 0.33333 0.35572
O O_22_1 0.66667 0.33333 0.50000
Si Si3 0.26253 0.13499 0.50000
O O_33_1 0.15627 0.15627 0.50000
O O_33_2 0.21842 0.00000 0.50000
Si Si4 0.42698 0.42698 0.14471
O O_44_1 0.42802 0.42802 0.00000
O O_45_1 0.46464 0.00000 0.19681
Si Si5 0.35719 0.00000 0.14255
O O_55_1 0.36258 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.038097

_iza_sc_FrameworkDensity = 18.353986

_iza_sc_avgTD10 = 1001.941

loop_
_iza_sc_CoordinationSequence
1 4 12 23 41 64 92 128 167 207 259 318 378 447 514 588 
1 4 12 24 36 61 101 133 156 204 256 314 391 444 492 589 
1 4 12 25 42 68 90 122 167 210 268 318 374 444 507 606 
1 4 11 24 41 63 91 128 171 214 259 313 381 449 521 594 
1 4 11 24 41 63 91 128 171 214 259 313 381 449 521 594

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.6
5.5.5.5.5.5
5.5.5.5.5.6
4.5.5.6.5.6
4.5.5.6.5.6

#MMJT_TO_anneal_parms 30 13.794352242 11.241267147 0.418217918 0.217118783 0.270870469 0.355724916 0.262530852 0.134990145 0.426984927 0.144706102 0.357188890 0.142549574 0.542967791 0.240258099 0.309178429 0.339790699 0.196476653 0.385045420 0.429379396 0.318804241 0.194292981 0.355630777 0.109844973 0.187614654 0.156268850 0.218424361 0.428016872 0.464644290 0.196812770 0.362582340 0.038096988
# Graph Descriptor
# 189
# 5
# 0 2 4 13 14 
# 10
# 0 0 1
# 0 0 2
# 0 0 3
# 0 0 4
# 1 6 1
# 2 16 2
# 2 18 2
# 3 5 3
# 3 4 4
# 4 5 4