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5L_2_22383

Structure Data

Name

5L_2_22383

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

3.259

UC volume (Å³)

1841.134

avg. TD₁₀

250

Lattice Parameters

9.608

4.687

41.612

90.000

100.755

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_22383_2D_bgbmin.cif
# energy = 0.677242
#FD = 3.26 T-atoms/1000 Angstroms^3

_cell_length_a           9.6085
_cell_length_b           4.6871
_cell_length_c           41.6124
_cell_angle_alpha        90.0000
_cell_angle_beta         100.7555
_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 0.27290 0.00000 0.51564
O O_11_1 0.22188 0.15106 0.48088
O O_12_1 0.42638 0.17371 0.52536
O O_12_2 0.38094 0.56854 0.47566
Si Si2 0.50000 0.37357 0.50000

_iza_sc_Energy_eV_TO2 = 0.677242

_iza_sc_FrameworkDensity = 3.258861

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.272903 0.000000 0.515641
EDGE 1 0.227097 0.500000 0.484359
EDGE 1 0.500000 0.373569 0.500000
EDGE 1 0.000000 -0.126431 0.500000
EDGE 1 0.227097 -0.500000 0.484359
ATOM 2 4 0.500000 0.373569 0.500000
EDGE 2 0.272903 0.000000 0.515641
EDGE 2 0.772903 0.500000 0.515641
EDGE 2 0.727097 0.000000 0.484359
EDGE 2 0.227097 0.500000 0.484359

#MMJT_TO_anneal_parms 16 9.608451428 4.687120548 41.612439928 1.758515776 0.272902719 0.515641416 0.373569085 0.221877003 0.151058429 0.480879859 0.426381452 0.173712372 0.525355190 0.380941046 0.568544447 0.475664863 0.677242094
# Graph Descriptor
# 5
# 2
# 0 5 
# 3
# 0 22 0
# 0 0 1
# 0 12 1

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5L_2_22383

CIF file

CGD file