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5L_2_22297

Structure Data

Name

5L_2_22297

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

5.801

UC volume (Å³)

1034.296

avg. TD₁₀

250

Lattice Parameters

46.108

4.787

24.492

90.000

11.031

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_22297_2D_bgbmin.cif
# energy = 0.698295
#FD = 5.80 T-atoms/1000 Angstroms^3

_cell_length_a           46.1078
_cell_length_b           4.7867
_cell_length_c           24.4918
_cell_angle_alpha        90.0000
_cell_angle_beta         11.0312
_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 0.21238 0.00000 0.04730
O O_11_1 0.19735 0.34177 0.07162
O O_12_1 0.35728 -0.05530 -0.25960
O O_12_2 0.44727 0.32869 0.65013
Si Si2 0.50000 0.13537 0.50000

_iza_sc_Energy_eV_TO2 = 0.698295

_iza_sc_FrameworkDensity = 5.801084

_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 0.212377 0.000000 0.047301
EDGE 1 0.287623 0.500000 -0.047301
EDGE 1 0.500000 0.135374 -0.500000
EDGE 1 0.000000 -0.364626 0.500000
EDGE 1 0.287623 -0.500000 -0.047301
ATOM 2 4 0.500000 0.135374 0.500000
EDGE 2 0.212377 0.000000 1.047301
EDGE 2 0.712377 0.500000 0.047301
EDGE 2 0.787623 0.000000 -0.047301
EDGE 2 0.287623 0.500000 0.952699

#MMJT_TO_anneal_parms 16 46.107774055 4.786660507 24.491803797 0.192531134 0.212376641 0.047300593 0.135373732 0.197347207 0.341770236 0.071620048 0.357284730 -0.055302992 -0.259603553 0.447268898 0.328686361 0.650134862 0.698294677
# Graph Descriptor
# 5
# 2
# 0 5 
# 3
# 0 21 0
# 0 2 1
# 0 12 1

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5L_2_22297

CIF file

CGD file