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5L_2_19030

Structure Data

Name

5L_2_19030

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

10.199

UC volume (Å³)

784.419

avg. TD₁₀

246

Lattice Parameters

25.585

4.695

6.552

90.000

85.228

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_19030_2D_bgbmin.cif
# energy = 0.393808
#FD = 10.20 T-atoms/1000 Angstroms^3

_cell_length_a           25.5849
_cell_length_b           4.6954
_cell_length_c           6.5524
_cell_angle_alpha        90.0000
_cell_angle_beta         85.2275
_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 0.24928 0.00000 0.14333
O O_11_1 0.22550 0.26178 0.01668
O O_12_1 0.29865 0.14098 0.28342
O O_12_2 0.29963 0.34085 0.71045
Si Si2 0.27787 0.33344 0.48660
O O_22_1 0.22466 0.17053 0.55878

_iza_sc_Energy_eV_TO2 = 0.393808

_iza_sc_FrameworkDensity = 10.198684

_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 0.249279 0.000000 0.143327
EDGE 1 0.250721 0.500000 -0.143327
EDGE 1 0.277873 0.333444 0.486602
EDGE 1 0.222127 -0.166556 0.513398
EDGE 1 0.250721 -0.500000 -0.143327
ATOM 2 4 0.277873 0.333444 0.486602
EDGE 2 0.222127 0.833444 0.513398
EDGE 2 0.249279 0.000000 0.143327
EDGE 2 0.250721 0.500000 0.856673
EDGE 2 0.222127 -0.166556 0.513398

#MMJT_TO_anneal_parms 21 25.584853633 4.695364327 6.552423565 1.487500551 0.249278644 0.143327008 0.277872960 0.333444210 0.486602013 0.225495365 0.261781892 0.016675241 0.298651884 0.140978322 0.283417160 0.299631491 0.340854112 0.710449525 0.224664582 0.170529055 0.558777779 0.393807884
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 0 1
# 0 25 1
# 1 22 1

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5L_2_19030

CIF file

CGD file