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180_2_5671475 Dupes Run TOTOPOL

Structure Data

Name

180_2_5671475

Type Code

n/a

Spacegroup

180

P 62 2 2

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.333

UC volume (Å³)

539.995

avg. TD₁₀

1748

Lattice Parameters

5.701

19.182

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 26 56 115 163 226 295 379 476 576 689 807 938 1091
VS T1	4.8.6.6_{2}.6_{2}.8
CS T2	1 4 10 23 54 110 163 226 298 374 474 576 679 812 938 1067
VS T2	4.4.6.8_{2}.10_{8}.10_{8}

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 1.011

data_180_2_5671475_bgbmin.cif
# energy = 0.898174
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7014
_cell_length_b           5.7014
_cell_length_c           19.1821
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.77432 0.07042 0.10127
O O_11_1 0.50000 0.00000 0.14092
O O_11_2 1.00000 0.21237 0.16667
O O_12_1 0.27599 0.22251 0.05775
O O_12_2 0.80944 0.32348 0.05123
Si Si2 0.50000 0.50000 0.01406

_iza_sc_Energy_eV_TO2 = 0.898174

_iza_sc_FrameworkDensity = 33.333321

_iza_sc_avgTD10 = 1747.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 56 115 163 226 295 379 476 576 689 807 938 1091 
1 4 10 23 54 110 163 226 298 374 474 576 679 812 938 1067

loop_
_iza_sc_VertexSymbols
4.8.6.6_{2}.6_{2}.8
4.4.6.8_{2}.10_{8}.10_{8}

#MMJT_TO_anneal_parms 14 5.701420928 19.182140880 0.774319997 0.070421572 0.101266875 0.014055907 0.140922049 0.212370831 0.275988088 0.222514853 0.057746406 0.809435023 0.323484122 0.051228018 0.898173942
# Graph Descriptor
# 180
# 2
# 0 3 
# 4
# 0 8 0
# 0 23 0
# 0 2 1
# 0 16 1