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178_2_8384923 Dupes Run TOTOPOL

Structure Data

Name

178_2_8384923

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

31.931

UC volume (Å³)

751.637

avg. TD₁₀

1391

Lattice Parameters

5.860

25.276

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933
VS T1	4.6_{2}.4.10_{18}.6_{2}.10_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_178_2_8384923_bgbmin.cif
# energy = 0.961620
#FD = 31.93 T-atoms/1000 Angstroms^3

_cell_length_a           5.8598
_cell_length_b           5.8598
_cell_length_c           25.2762
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25717 0.01517 0.63494
O O_11_1 0.16030 0.00000 0.50000
O O_11_2 0.12659 0.06329 0.58333
O O_12_1 0.38559 0.08564 0.82998
O O_12_2 0.55088 0.27539 0.51882
Si Si2 0.48123 0.24061 0.01786
O O_22_1 0.26052 0.00000 1.00000
O O_22_2 0.52517 0.26258 0.08333

_iza_sc_Energy_eV_TO2 = 0.961620

_iza_sc_FrameworkDensity = 31.930737

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 18 5.859764591 25.276173820 0.257171416 0.015174903 0.634942276 0.481231028 0.240605736 0.017857553 0.160297332 0.063292914 0.385590697 0.085637673 0.829980413 0.550881626 0.275390255 0.518816723 0.260521247 0.262583526 0.961620315
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 20 0
# 0 35 0
# 0 7 1
# 0 9 1
# 1 21 1
# 1 34 1