HOME
DATA
CONFIRMED DATA
IZA DATA
SAVED
SEARCH
ADV SEARCH
UPLOAD CIF
*NEW LAYERED*
*NEW CONFIRMED LAYERED*
*NEW LAYERED SAVED*
*NEW LAYERED SEARCH*
ABOUT
LOGOUT
Viewer
229_4_237220
Dupes
Run TOTOPOL
Save this structure?
Structure Data
Name
229_4_237220
Type Code
n/a
Spacegroup
229
I m -3 m
Energy
(eV/TO
2
)
0.89
FD
(T/1000 Å
3
)
2.636
UC volume
(Å
3
)
63721.525
avg. TD
10
128
Lattice Parameters
a
39.942
b
39.942
c
39.942
α
90.000
β
90.000
γ
90.000
Topological Data
CS and VS
CS T1
1 4 6 10 4 6 12 18 30 12 17 28 44 68 28 38
VS T1
3.20_{81}.3.30_{729}.3.30_{729}
CS T2
1 4 4 4 12 6 12 12 12 36 17 32 28 28 80 38
VS T2
3.20_{27}.3.20_{27}.3.20_{27}
CS T3
1 4 2 6 6 18 6 6 18 18 51 16 16 40 40 114
VS T3
3.3.3.3.3.20_{27}
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 1.009 data_229_4_237220_bgbmin.cif # energy = 0.887878 #FD = 2.64 T-atoms/1000 Angstroms^3 _cell_length_a 39.9419 _cell_length_b 39.9419 _cell_length_c 39.9419 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M 'I m -3 m' _symmetry_Int_Tables_number 229 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si Si1 0.35464 0.35464 0.00000 O O_12_1 0.36967 0.31758 0.00000 O O_14_1 0.37017 0.37017 0.03315 Si Si2 0.40981 0.33381 0.00000 O O_23_1 0.43511 0.30192 0.00000 O O_24_1 0.41425 0.35974 0.03218 Si Si3 0.46563 0.27480 0.00000 O O_33_1 0.50000 0.29606 0.00000 O O_33_2 0.46700 0.25000 0.03300 Si Si4 0.39727 0.39727 0.03511 O O_44_1 0.41163 0.41163 0.00000 _iza_sc_Energy_eV_TO2 = 0.887878 _iza_sc_FrameworkDensity = 2.636463 _iza_sc_avgTD10 = 126.857 loop_ _iza_sc_CoordinationSequence 1 4 2 6 6 18 6 6 18 18 51 16 16 40 40 114 1 4 4 4 12 6 12 12 12 36 17 32 28 28 80 38 1 4 6 10 4 6 12 18 30 12 17 28 44 68 28 38 1 4 2 6 6 18 6 6 18 18 51 16 16 40 40 114 loop_ _iza_sc_VertexSymbols 3.3.3.3.3.20_{27} 3.20_{27}.3.20_{27}.3.20_{27} 3.20_{81}.3.30_{729}.3.30_{729} 3.3.3.3.3.20_{27} #MMJT_TO_anneal_parms 20 39.941946665 0.354635488 0.409812148 0.333807743 0.465629535 0.274803388 0.397269682 0.035107423 0.369665560 0.317582534 0.370168418 0.033146285 0.435111462 0.301922277 0.414249866 0.359737545 0.032175314 0.296060079 0.032999074 0.411634705 0.887878100 # Graph Descriptor # 229 # 4 # 4 10 10 11 # 7 # 0 0 1 # 0 0 3 # 1 0 2 # 1 0 3 # 2 5 2 # 2 43 2 # 3 24 3