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191L_3_663
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Structure Data
Name
191L_3_663
Type Code
n/a
Spacegroup
191
P 6/m m m
Energy
(eV/TO
2
)
0.61
FD
(T/1000 Å
3
)
2.892
UC volume
(Å
3
)
16597.543
avg. TD
10
43
Lattice Parameters
a
24.517
b
24.517
c
31.885
α
90.000
β
90.000
γ
120.000
Topological Data
CS and VS
CS T1
1 4 5 4 4 4 4 4 4 4 4 4 2 42 49 46
VS T1
3.4.3.24_{1024}.3.24_{1024}
CS T2
1 4 5 4 4 4 4 4 4 4 4 4 2 36 35 41
VS T2
3.4.3.24_{1024}.3.24_{1024}
CS T3
1 4 5 4 4 4 4 4 4 4 4 4 2 44 51 54
VS T3
3.4.3.24_{1024}.3.24_{1024}
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_191L_3_663_2D_bgbmin.cif # energy = 0.607767 #FD = 2.89 T-atoms/1000 Angstroms^3 _cell_length_a 24.5167 _cell_length_b 24.5167 _cell_length_c 31.8852 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _symmetry_space_group_name_H-M 'P 6/m m m' _symmetry_Int_Tables_number 191 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si Si1 0.42530 0.15615 0.45407 O O_11_1 0.44951 0.17635 0.50000 O O_11_2 0.45049 0.22525 0.42948 O O_12_1 0.46234 0.11202 0.45507 O O_13_1 0.34519 0.11244 0.45757 Si Si2 0.44355 0.07144 0.50000 O O_22_1 0.43725 0.00000 0.50000 O O_23_1 0.37667 0.05609 0.50000 Si Si3 0.32409 0.06944 0.50000 O O_33_1 0.25791 0.00000 0.50000 _iza_sc_Energy_eV_TO2 = 0.607767 _iza_sc_FrameworkDensity = 2.891994 _iza_sc_avgTD10 = 42.000 loop_ _iza_sc_CoordinationSequence 1 4 5 4 4 4 4 4 4 4 4 4 2 42 49 46 1 4 5 4 4 4 4 4 4 4 4 4 2 44 51 54 1 4 5 4 4 4 4 4 4 4 4 4 2 36 35 41 loop_ _iza_sc_VertexSymbols 3.4.3.24_{1024}.3.24_{1024} 3.4.3.24_{1024}.3.24_{1024} 3.4.3.24_{1024}.3.24_{1024} loop_ _iza_sc_Systre_edges ATOM 1 4 0.425300 0.156145 0.454066 EDGE 1 0.425300 0.156145 0.545934 EDGE 1 0.425300 0.269155 0.454066 EDGE 1 0.443548 0.071440 0.500000 EDGE 1 0.324086 0.069438 0.500000 ATOM 2 4 0.443548 0.071440 0.500000 EDGE 2 0.372108 -0.071440 0.500000 EDGE 2 0.324086 0.069438 0.500000 EDGE 2 0.425300 0.156145 0.454066 EDGE 2 0.425300 0.156145 0.545934 ATOM 3 4 0.324086 0.069438 0.500000 EDGE 3 0.254648 -0.069438 0.500000 EDGE 3 0.425300 0.156145 0.454066 EDGE 3 0.443548 0.071440 0.500000 EDGE 3 0.425300 0.156145 0.545934 #MMJT_TO_anneal_parms 23 24.516715897 31.885164674 0.425300226 0.156145019 0.454065602 0.443547874 0.071440350 0.324086335 0.069438315 0.449512870 0.176345201 0.225246758 0.429477834 0.462344465 0.112022724 0.455071566 0.345194085 0.112444660 0.457566579 0.437252385 0.376669448 0.056087868 0.257911835 0.607767499 # Graph Descriptor # 191 # 3 # 0 15 15 # 7 # 0 34 0 # 0 47 0 # 0 0 1 # 0 0 2 # 1 12 1 # 1 0 2 # 2 12 2
CGD file
# This Systre file was created by TO_anneal version 1.021 CRYSTAL NAME 191L_3_663_2D_Tmin GROUP P6/mmm CELL 24.5167 24.5167 31.8852 90.0000 90.0000 120.0000 ATOM 1 4 0.425300 0.156145 0.454066 EDGE 1 0.425300 0.156145 0.545934 EDGE 1 0.425300 0.269155 0.454066 EDGE 1 0.443548 0.071440 0.500000 EDGE 1 0.324086 0.069438 0.500000 ATOM 2 4 0.443548 0.071440 0.500000 EDGE 2 0.372108 -0.071440 0.500000 EDGE 2 0.324086 0.069438 0.500000 EDGE 2 0.425300 0.156145 0.454066 EDGE 2 0.425300 0.156145 0.545934 ATOM 3 4 0.324086 0.069438 0.500000 EDGE 3 0.254648 -0.069438 0.500000 EDGE 3 0.425300 0.156145 0.454066 EDGE 3 0.443548 0.071440 0.500000 EDGE 3 0.425300 0.156145 0.545934 END # Coordination sequences # 1: 1 4 5 4 4 4 4 4 4 4 4 4 2 42 49 46 # 2: 1 4 5 4 4 4 4 4 4 4 4 4 2 44 51 54 # 3: 1 4 5 4 4 4 4 4 4 4 4 4 2 36 35 41 # Vertex symbols # 1: 3.4.3.24_{1024}.3.24_{1024} # 2: 3.4.3.24_{1024}.3.24_{1024} # 3: 3.4.3.24_{1024}.3.24_{1024}