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5L_2_19080

Structure Data

Name

5L_2_19080

Type Code

dhb

Spacegroup

C 2

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

11.699

UC volume (Å³)

683.819

avg. TD₁₀

246

Lattice Parameters

23.756

4.452

6.568

90.000

79.906

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_19080_2D_bgbmin.cif
# energy = 0.750264
#FD = 11.70 T-atoms/1000 Angstroms^3

_cell_length_a           23.7560
_cell_length_b           4.4516
_cell_length_c           6.5679
_cell_angle_alpha        90.0000
_cell_angle_beta         79.9062
_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 0.22137 0.00000 0.05299
O O_11_1 0.28347 0.14659 -0.02624
O O_12_1 0.20147 0.11450 -0.15827
O O_12_2 0.20492 0.21681 0.27367
Si Si2 0.25163 0.00000 0.64762
O O_22_1 0.21915 -0.23420 0.51092

_iza_sc_Energy_eV_TO2 = 0.750264

_iza_sc_FrameworkDensity = 11.699020

_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 0.221371 0.000000 0.052991
EDGE 1 0.278629 0.500000 -0.052991
EDGE 1 0.251633 0.000001 -0.352381
EDGE 1 0.248367 0.500001 0.352381
EDGE 1 0.278629 -0.500000 -0.052991
ATOM 2 4 0.251633 0.000001 0.647619
EDGE 2 0.248367 0.500001 0.352381
EDGE 2 0.221371 0.000000 1.052991
EDGE 2 0.278629 -0.500000 0.947009
EDGE 2 0.248367 -0.499999 0.352381

#MMJT_TO_anneal_parms 21 23.756039212 4.451558833 6.567935499 1.394625864 0.221371134 0.052990582 0.251633306 0.000000709 0.647618680 0.283468801 0.146591891 -0.026243113 0.201465701 0.114499647 -0.158266601 0.204915806 0.216808207 0.273673715 0.219152354 -0.234199364 0.510917865 0.750263650
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 2 1
# 0 22 1
# 1 22 1

Viewer

5L_2_19080

CIF file

CGD file