Viewer

17L_2_81247

Structure Data

Name

17L_2_81247

Type Code

bew

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

11.777

UC volume (Å³)

509.490

avg. TD₁₀

221

Lattice Parameters

5.321

12.253

7.815

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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 1.021

data_17L_2_81247_2D_bgbmin.cif
# energy = 0.284043
#FD = 11.78 T-atoms/1000 Angstroms^3

_cell_length_a           5.3208
_cell_length_b           12.2528
_cell_length_c           7.8149
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23209 0.36871 0.21096
O O_11_1 0.00000 0.28716 0.25000
O O_11_2 0.50000 0.30947 0.25000
O O_12_1 0.21234 0.48366 0.33262
O O_12_2 -0.16799 0.39937 0.48961
Si Si2 0.03171 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.284043

_iza_sc_FrameworkDensity = 11.776564

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.232092 0.368705 0.210959
EDGE 1 -0.232092 0.368705 0.289041
EDGE 1 0.767908 0.368705 0.289041
EDGE 1 0.031713 0.500000 0.500000
EDGE 1 -0.031713 0.500000 0.000000
ATOM 2 4 0.031713 0.500000 0.500000
EDGE 2 0.232092 0.368705 0.210959
EDGE 2 -0.232092 0.631295 0.710959
EDGE 2 0.232092 0.631295 0.789041
EDGE 2 -0.232092 0.368705 0.289041

#MMJT_TO_anneal_parms 15 5.320780440 12.252816124 7.814863691 0.232092450 0.368705130 0.210958969 0.031712940 0.287158406 0.309473997 0.212343530 0.483660712 0.332619833 -0.167994222 0.399374934 0.489607394 0.284042714
# Graph Descriptor
# 17
# 2
# 0 9 
# 4
# 0 11 0
# 0 13 0
# 0 0 1
# 0 6 1

Viewer

17L_2_81247

CIF file

CGD file