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17L_2_87358

Structure Data

Name

17L_2_87358

Type Code

bew

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

13.670

UC volume (Å³)

438.911

avg. TD₁₀

221

Lattice Parameters

5.320

10.632

7.760

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_17L_2_87358_2D_bgbmin.cif
# energy = 0.307904
#FD = 13.67 T-atoms/1000 Angstroms^3

_cell_length_a           5.3199
_cell_length_b           10.6319
_cell_length_c           7.7600
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23328 0.34912 0.28926
O O_11_1 0.00000 0.25581 0.25000
O O_11_2 0.50000 0.27941 0.25000
O O_12_1 0.21831 0.47756 0.16688
O O_12_2 -0.16531 0.38475 0.00887
Si Si2 0.03664 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.307904

_iza_sc_FrameworkDensity = 13.670195

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.233277 0.349118 0.289261
EDGE 1 -0.233277 0.349118 0.210739
EDGE 1 0.766723 0.349118 0.210739
EDGE 1 0.036636 0.500000 0.000000
EDGE 1 -0.036636 0.500000 0.500000
ATOM 2 4 0.036636 0.500000 1.000000
EDGE 2 0.233277 0.349118 1.289261
EDGE 2 -0.233277 0.650882 0.789261
EDGE 2 0.233277 0.650882 0.710739
EDGE 2 -0.233277 0.349118 1.210739

#MMJT_TO_anneal_parms 15 5.319890757 10.631885178 7.760032822 0.233277186 0.349117640 0.289260840 0.036635507 0.255810012 0.279406278 0.218305480 0.477561696 0.166883597 -0.165307018 0.384754657 0.008873817 0.307903899
# Graph Descriptor
# 17
# 2
# 0 10 
# 4
# 0 11 0
# 0 13 0
# 0 2 1
# 0 6 1

Viewer

17L_2_87358

CIF file

CGD file