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17L_2_91520

Structure Data

Name

17L_2_91520

Type Code

png

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

17.264

UC volume (Å³)

347.558

avg. TD₁₀

240

Lattice Parameters

6.173

7.664

7.346

90.000

Topological Data

CS and VS

CS T1	1 4 9 13 17 22 26 30 35 39 43 48 52 56 61 65
VS T1	3.5.4.5.0.0
CS T2	1 4 8 14 18 20 26 32 34 38 44 48 52 56 60 66
VS T2	3.5.4.4.0.0

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_91520_2D_bgbmin.cif
# energy = 0.300594
#FD = 17.26 T-atoms/1000 Angstroms^3

_cell_length_a           6.1731
_cell_length_b           7.6640
_cell_length_c           7.3463
_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 0.19146 0.40735 0.66889
O O_11_1 0.00000 0.27557 0.75000
O O_11_2 0.07969 0.50000 0.50000
O O_12_1 0.27922 0.54972 0.82399
O O_12_2 0.41306 0.33928 0.56690
Si Si2 0.42871 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.300594

_iza_sc_FrameworkDensity = 17.263500

_iza_sc_avgTD10 = 239.000

loop_
_iza_sc_CoordinationSequence
1 4 9 13 17 22 26 30 35 39 43 48 52 56 61 65 
1 4 8 14 18 20 26 32 34 38 44 48 52 56 60 66

loop_
_iza_sc_VertexSymbols
3.5.4.5.0.0
3.5.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.191463 0.407355 0.668894
EDGE 1 -0.191463 0.407355 0.831106
EDGE 1 0.191463 0.592645 0.331106
EDGE 1 0.428706 0.500000 1.000000
EDGE 1 0.571294 0.500000 0.500000
ATOM 2 4 0.428706 0.500000 1.000000
EDGE 2 0.191463 0.407355 0.668894
EDGE 2 0.808537 0.592645 1.168894
EDGE 2 0.191463 0.592645 1.331106
EDGE 2 0.808537 0.407355 0.831106

#MMJT_TO_anneal_parms 15 6.173084163 7.663962025 7.346269440 0.191462958 0.407354912 0.668893992 0.428706342 0.275568201 0.079689231 0.279217500 0.549719455 0.823993146 0.413058461 0.339275268 0.566895406 0.300594407
# Graph Descriptor
# 17
# 2
# 0 10 
# 4
# 0 12 0
# 0 19 0
# 0 0 1
# 0 10 1

Viewer

17L_2_91520

CIF file

CGD file