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5L_2_27151

Structure Data

Name

5L_2_27151

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

6.273

UC volume (Å³)

956.499

avg. TD₁₀

250

Lattice Parameters

42.902

4.842

63.175

90.000

4.180

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_27151_2D_bgbmin.cif
# energy = 0.709098
#FD = 6.27 T-atoms/1000 Angstroms^3

_cell_length_a           42.9023
_cell_length_b           4.8420
_cell_length_c           63.1745
_cell_angle_alpha        90.0000
_cell_angle_beta         4.1797
_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 0.31512 0.00000 0.44653
O O_11_1 0.37269 0.33676 0.40618
O O_12_1 0.26229 0.32636 0.14253
O O_12_2 0.13773 -0.04616 0.25835
Si Si2 0.50000 0.13835 1.00000

_iza_sc_Energy_eV_TO2 = 0.709098

_iza_sc_FrameworkDensity = 6.272967

_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 0.315121 0.000000 0.446529
EDGE 1 0.184879 0.500000 0.553471
EDGE 1 1.000000 -0.361649 0.000000
EDGE 1 -0.500000 0.138351 1.000000
EDGE 1 0.184879 -0.500000 0.553471
ATOM 2 4 0.500000 0.138351 1.000000
EDGE 2 -0.184879 0.500000 1.446529
EDGE 2 -0.315121 0.000000 1.553471
EDGE 2 1.184879 0.500000 0.553471
EDGE 2 1.315121 0.000000 0.446529

#MMJT_TO_anneal_parms 16 42.902290014 4.841973293 63.174531696 0.072948878 0.315120723 0.446528842 0.138350644 0.372687264 0.336762904 0.406175013 0.262287230 0.326356060 0.142525656 0.137728736 -0.046160042 0.258350656 0.709097528
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 8 1
# 0 17 1

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5L_2_27151

CIF file

CGD file