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177_2_6719142 Dupes Run TOTOPOL

Structure Data

Name

177_2_6719142

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

19.035

UC volume (Å³)

840.548

avg. TD₁₀

916

Lattice Parameters

10.105

9.504

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T1	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
CS T2	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T2	4.6.4.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.45	3.21	2.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_177_2_6719142_bgbmin.cif
# energy = 0.036624
#FD = 19.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.1054
_cell_length_b           10.1054
_cell_length_c           9.5044
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36479 0.18240 0.15426
O O_11_1 0.25890 0.25891 0.17142
O O_11_2 0.44458 0.22229 0.00000
O O_12_1 0.49145 0.24574 0.27592
Si Si2 0.66667 0.33333 0.33002
O O_22_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.036624

_iza_sc_FrameworkDensity = 19.035029

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 13 10.105444973 9.504404692 0.364792839 0.182399371 0.154256171 0.330023875 0.258899310 0.258905364 0.171424348 0.222292117 0.491453929 0.245737137 0.275918807 0.036624379
# Graph Descriptor
# 177
# 2
# 0 2 
# 4
# 0 8 0
# 0 28 0
# 0 0 1
# 1 23 1