Viewer

5L_2_19085

Structure Data

Name

5L_2_19085

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

11.739

UC volume (Å³)

681.500

avg. TD₁₀

246

Lattice Parameters

21.892

4.814

6.470

90.000

88.313

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_19085_2D_bgbmin.cif
# energy = 0.452540
#FD = 11.74 T-atoms/1000 Angstroms^3

_cell_length_a           21.8924
_cell_length_b           4.8136
_cell_length_c           6.4698
_cell_angle_alpha        90.0000
_cell_angle_beta         88.3130
_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 0.21735 0.00000 0.00030
O O_11_1 0.27563 0.17827 0.05904
O O_12_1 0.19452 0.18404 -0.19668
O O_12_2 0.30894 0.46530 0.76566
Si Si2 0.25077 0.30901 0.64280
O O_22_1 0.27716 0.04253 0.51126

_iza_sc_Energy_eV_TO2 = 0.452540

_iza_sc_FrameworkDensity = 11.738938

_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 0.217347 0.000000 0.000301
EDGE 1 0.282653 0.500000 -0.000301
EDGE 1 0.250766 0.309013 -0.357197
EDGE 1 0.249234 -0.190987 0.357197
EDGE 1 0.282653 -0.500000 -0.000301
ATOM 2 4 0.250766 0.309013 0.642803
EDGE 2 0.249234 0.809013 0.357197
EDGE 2 0.217347 0.000000 1.000301
EDGE 2 0.282653 0.500000 0.999699
EDGE 2 0.249234 -0.190987 0.357197

#MMJT_TO_anneal_parms 21 21.892398266 4.813568729 6.469771378 1.541353382 0.217347463 0.000300779 0.250765600 0.309012581 0.642802940 0.275632730 0.178271732 0.059037998 0.194515872 0.184036002 -0.196683631 0.308940753 0.465303875 0.765664132 0.277158329 0.042530462 0.511258755 0.452539947
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 2 1
# 0 25 1
# 1 22 1

Viewer

5L_2_19085

CIF file

CGD file