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5L_2_19084

Structure Data

Name

5L_2_19084

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

22.192

UC volume (Å³)

360.485

avg. TD₁₀

246

Lattice Parameters

32.594

4.761

6.304

90.000

21.622

90.000

Topological Data

CS and VS

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

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_19084_2D_bgbmin.cif
# energy = 0.635105
#FD = 22.19 T-atoms/1000 Angstroms^3

_cell_length_a           32.5938
_cell_length_b           4.7609
_cell_length_c           6.3044
_cell_angle_alpha        90.0000
_cell_angle_beta         21.6222
_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 0.22369 0.00000 0.00002
O O_11_1 0.30369 0.26045 -0.30308
O O_12_1 0.13406 0.11067 0.24256
O O_12_2 0.17333 0.31451 1.61171
Si Si2 0.19453 0.29603 0.76041
O O_22_1 0.30700 0.12809 0.18884

_iza_sc_Energy_eV_TO2 = 0.635105

_iza_sc_FrameworkDensity = 22.192137

_iza_sc_avgTD10 = 245.000

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

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.223686 0.000000 0.000025
EDGE 1 0.276314 0.500000 -0.000025
EDGE 1 0.194531 0.296025 -0.239587
EDGE 1 0.305469 -0.203975 -0.760413
EDGE 1 0.276314 -0.500000 -0.000025
ATOM 2 4 0.194531 0.296025 0.760413
EDGE 2 0.305469 0.796025 0.239587
EDGE 2 0.223686 0.000000 1.000025
EDGE 2 0.276314 0.500000 -0.000025
EDGE 2 0.305469 -0.203975 0.239587

#MMJT_TO_anneal_parms 21 32.593783106 4.760930659 6.304414055 0.377378537 0.223685860 0.000024720 0.194530865 0.296025122 0.760412920 0.303693558 0.260450743 -0.303079421 0.134055761 0.110673005 0.242563713 0.173328018 0.314510681 1.611711472 0.306999976 0.128091309 0.188840845 0.635104661
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 2 1
# 0 24 1
# 1 22 1

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5L_2_19084

CIF file

CGD file