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189_5_16660488 Dupes Run TOTOPOL

Structure Data

Name

189_5_16660488

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

20.059

UC volume (Å³)

1196.496

avg. TD₁₀

1026

Lattice Parameters

9.029

16.948

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592
VS T2	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
3.83	2.27	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_16660488_bgbmin.cif
# energy = 0.087845
#FD = 20.06 T-atoms/1000 Angstroms^3

_cell_length_a           9.0289
_cell_length_b           9.0289
_cell_length_c           16.9477
_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 0.00000 0.00000 0.09212
O O_11_1 0.00000 0.00000 0.00000
O O_14_1 0.17129 0.00000 0.11817
Si Si2 0.66667 0.33333 0.09693
O O_22_1 0.66667 0.33333 0.00000
O O_24_1 0.49939 0.16759 0.13154
Si Si3 0.34636 0.34636 0.40716
O O_33_1 0.38810 0.38810 0.50000
O O_35_1 0.33773 0.16746 0.38684
O O_35_2 0.50261 0.00000 0.35670
Si Si4 0.32561 0.00000 0.15854
O O_45_1 0.29430 0.00000 0.25248
Si Si5 0.32518 0.00000 0.34591

_iza_sc_Energy_eV_TO2 = 0.087845

_iza_sc_FrameworkDensity = 20.058575

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592 
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 23 9.028897970 16.947710385 0.092116879 0.096934014 0.346364319 0.407156691 0.325612269 0.158544342 0.325183862 0.345914782 0.171285185 0.118167322 0.499387553 0.167593838 0.131541607 0.388097359 0.337732057 0.167459151 0.386837719 0.502612622 0.356699022 0.294301020 0.252480912 0.087844707
# Graph Descriptor
# 189
# 5
# 1 2 13 14 14 
# 8
# 0 5 0
# 0 0 3
# 1 5 1
# 1 0 3
# 2 6 2
# 2 0 4
# 2 4 4
# 3 0 4