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5L_2_19021

Structure Data

Name

5L_2_19021

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

17.524

UC volume (Å³)

456.512

avg. TD₁₀

246

Lattice Parameters

17.457

4.456

6.518

90.000

115.786

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_5L_2_19021_2D_bgbmin.cif
# energy = 0.705340
#FD = 17.52 T-atoms/1000 Angstroms^3

_cell_length_a           17.4567
_cell_length_b           4.4559
_cell_length_c           6.5179
_cell_angle_alpha        90.0000
_cell_angle_beta         115.7862
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29346 0.00000 0.01895
O O_11_1 0.20125 0.14684 -0.05173
O O_12_1 0.32703 0.11899 0.27831
O O_12_2 0.31638 0.21500 -0.16693
Si Si2 0.24815 0.00001 0.34730
O O_22_1 0.29556 -0.23608 0.56156

_iza_sc_Energy_eV_TO2 = 0.705340

_iza_sc_FrameworkDensity = 17.524124

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78 
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.293463 0.000000 0.018949
EDGE 1 0.206537 0.500000 -0.018949
EDGE 1 0.248147 0.000009 0.347304
EDGE 1 0.251853 0.500009 -0.347304
EDGE 1 0.206537 -0.500000 -0.018949
ATOM 2 4 0.248147 0.000009 0.347304
EDGE 2 0.251853 0.500009 0.652696
EDGE 2 0.293463 0.000000 0.018949
EDGE 2 0.206537 -0.500000 -0.018949
EDGE 2 0.251853 -0.499991 0.652696

#MMJT_TO_anneal_parms 21 17.456724527 4.455904130 6.517909591 2.020851013 0.293463423 0.018948600 0.248147306 0.000009388 0.347304314 0.201253202 0.146836668 -0.051729616 0.327026934 0.118988094 0.278314186 0.316376508 0.215000391 -0.166933792 0.295560549 -0.236083491 0.561564054 0.705340127
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 0 1
# 0 21 1
# 1 22 1

Viewer

5L_2_19021

CIF file

CGD file