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5L_2_19261

Structure Data

Name

5L_2_19261

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

15.807

UC volume (Å³)

506.106

avg. TD₁₀

246

Lattice Parameters

16.997

4.841

16.242

90.000

157.745

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_19261_2D_bgbmin.cif
# energy = 0.454003
#FD = 15.81 T-atoms/1000 Angstroms^3

_cell_length_a           16.9970
_cell_length_b           4.8406
_cell_length_c           16.2424
_cell_angle_alpha        90.0000
_cell_angle_beta         157.7455
_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 0.39359 0.00000 0.14508
O O_11_1 0.24546 0.23595 -0.03987
O O_12_1 -0.06409 0.38186 0.76094
O O_12_2 0.49231 0.14716 0.66109
Si Si2 0.25538 0.19715 0.46121
O O_22_1 0.18409 -0.11843 0.40239

_iza_sc_Energy_eV_TO2 = 0.454003

_iza_sc_FrameworkDensity = 15.806973

_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 0.393593 0.000000 0.145082
EDGE 1 0.106407 0.500000 -0.145082
EDGE 1 0.755378 -0.302846 0.461208
EDGE 1 0.744622 0.197154 0.538792
EDGE 1 0.106407 -0.500000 -0.145082
ATOM 2 4 0.255378 0.197154 0.461208
EDGE 2 0.244622 0.697154 0.538792
EDGE 2 -0.106407 0.500000 0.145082
EDGE 2 0.606407 0.000000 0.854918
EDGE 2 0.244622 -0.302846 0.538792

#MMJT_TO_anneal_parms 21 16.997047175 4.840598259 16.242372641 2.753178787 0.393593491 0.145082457 0.255378063 0.197153730 0.461208494 0.245464799 0.235949425 -0.039868178 -0.064088145 0.381861619 0.760942362 0.492305560 0.147161130 0.661086195 0.184088855 -0.118429398 0.402389601 0.454002610
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 6 1
# 0 19 1
# 1 22 1

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5L_2_19261

CIF file

CGD file