Viewer

192_2_211159 Dupes Run TOTOPOL

Structure Data

Name

192_2_211159

Type Code

n/a

Spacegroup

192

P 6/m c c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

19.002

UC volume (Å³)

1684.041

avg. TD₁₀

916

Lattice Parameters

10.124

18.971

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
5.42	3.22	2.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_192_2_211159_bgbmin.cif
# energy = 0.036767
#FD = 19.00 T-atoms/1000 Angstroms^3

_cell_length_a           10.1244
_cell_length_b           10.1244
_cell_length_c           18.9707
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m c c'
_symmetry_Int_Tables_number 192

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36402 0.18241 0.17249
O O_11_1 0.25892 0.00043 0.16344
O O_11_2 0.44222 0.22111 0.25000
O O_12_1 0.49197 0.24683 0.11234
Si Si2 0.66667 0.33333 0.08519
O O_22_1 0.66667 0.33333 0.00000

_iza_sc_Energy_eV_TO2 = 0.036767

_iza_sc_FrameworkDensity = 19.001981

_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 10.124375485 18.970727253 0.364016114 0.182407320 0.172493301 0.085188200 0.258915654 0.000430162 0.163437366 0.221112184 0.491970636 0.246828850 0.112344817 0.036766571
# Graph Descriptor
# 192
# 2
# 0 2 
# 4
# 0 8 0
# 0 19 0
# 0 0 1
# 1 25 1