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5L_2_19133

Structure Data

Name

5L_2_19133

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

14.548

UC volume (Å³)

549.913

avg. TD₁₀

246

Lattice Parameters

18.942

4.527

18.772

90.000

160.024

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_19133_2D_bgbmin.cif
# energy = 0.764243
#FD = 14.55 T-atoms/1000 Angstroms^3

_cell_length_a           18.9425
_cell_length_b           4.5267
_cell_length_c           18.7723
_cell_angle_alpha        90.0000
_cell_angle_beta         160.0237
_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 0.39720 0.00000 0.14727
O O_11_1 0.24577 0.22790 -0.04197
O O_12_1 0.48023 0.28062 0.28541
O O_12_2 0.41189 -0.10247 0.72673
Si Si2 0.19988 0.00002 0.48693
O O_22_1 0.28647 -0.15105 0.49708

_iza_sc_Energy_eV_TO2 = 0.764243

_iza_sc_FrameworkDensity = 14.547617

_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 0.397201 0.000000 0.147273
EDGE 1 0.102799 0.500000 -0.147273
EDGE 1 0.699881 0.500015 0.486929
EDGE 1 0.800119 0.000015 0.513071
EDGE 1 0.102799 -0.500000 -0.147273
ATOM 2 4 0.199881 0.000015 0.486929
EDGE 2 0.300119 0.500015 0.513071
EDGE 2 -0.102799 -0.500000 0.147273
EDGE 2 0.602799 0.000000 0.852727
EDGE 2 0.300119 -0.499985 0.513071

#MMJT_TO_anneal_parms 21 18.942467965 4.526739910 18.772309617 2.792940024 0.397200871 0.147273026 0.199881064 0.000015474 0.486928701 0.245765377 0.227898234 -0.041965415 0.480230536 0.280621519 0.285409079 0.411890979 -0.102473425 0.726731937 0.286470262 -0.151053046 0.497078268 0.764242697
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 3 1
# 0 19 1
# 1 22 1

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5L_2_19133

CIF file

CGD file