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175L_3_431885
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Structure Data
Name
175L_3_431885
Type Code
n/a
Spacegroup
175
P 6/m
Energy
(eV/TO
2
)
0.53
FD
(T/1000 Å
3
)
2.795
UC volume
(Å
3
)
10732.916
avg. TD
10
101
Lattice Parameters
a
22.337
b
22.337
c
24.840
α
90.000
β
90.000
γ
120.000
Topological Data
CS and VS
CS T1
1 4 8 10 5 4 8 16 20 10 8 16 32 40 20 14
VS T1
3.3.30_{2048}.30_{2048}.30_{2048}.30_{2048}
CS T2
1 4 5 4 8 16 8 4 8 16 32 16 8 16 32 56
VS T2
3.4.3.4.4.30_{2048}
CS T3
1 4 5 6 10 8 10 8 10 20 16 20 16 20 40 28
VS T3
3.3.4.30_{2048}.4.30_{2048}
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_175L_3_431885_2D_bgbmin.cif # energy = 0.525786 #FD = 2.80 T-atoms/1000 Angstroms^3 _cell_length_a 22.3365 _cell_length_b 22.3365 _cell_length_c 24.8403 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _symmetry_space_group_name_H-M 'P 6/m' _symmetry_Int_Tables_number 175 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si Si1 0.43467 0.00496 0.44105 O O_11_1 0.50000 0.50000 0.45017 O O_11_2 0.40458 0.01024 0.50000 O O_12_1 0.47703 0.07934 0.40628 O O_12_2 0.40004 -0.07390 0.41674 Si Si2 0.55712 0.11444 0.43682 O O_22_1 0.54311 0.10807 0.50000 O O_23_1 0.59349 0.39481 0.44347 Si Si3 0.61790 0.37390 0.50000 O O_33_1 0.70224 0.41150 0.50000 _iza_sc_Energy_eV_TO2 = 0.525786 _iza_sc_FrameworkDensity = 2.795135 _iza_sc_avgTD10 = 100.400 loop_ _iza_sc_CoordinationSequence 1 4 5 4 8 16 8 4 8 16 32 16 8 16 32 56 1 4 5 6 10 8 10 8 10 20 16 20 16 20 40 28 1 4 8 10 5 4 8 16 20 10 8 16 32 40 20 14 loop_ _iza_sc_VertexSymbols 3.4.3.4.4.30_{2048} 3.3.4.30_{2048}.4.30_{2048} 3.3.30_{2048}.30_{2048}.30_{2048}.30_{2048} loop_ _iza_sc_Systre_edges ATOM 1 4 0.434671 0.004958 0.441051 EDGE 1 0.565329 -0.004958 0.441051 EDGE 1 0.434671 0.004958 0.558949 EDGE 1 0.557117 0.114442 0.436824 EDGE 1 0.442883 -0.114442 0.436824 ATOM 2 4 0.557117 0.114442 0.436824 EDGE 2 0.557117 0.114442 0.563176 EDGE 2 0.626098 0.243996 0.500000 EDGE 2 0.434671 0.004958 0.441051 EDGE 2 0.565329 -0.004958 0.441051 ATOM 3 4 0.617897 0.373902 0.500000 EDGE 3 0.626098 0.243996 0.500000 EDGE 3 0.557325 0.442883 0.436824 EDGE 3 0.756004 0.382103 0.500000 EDGE 3 0.557325 0.442883 0.563176 #MMJT_TO_anneal_parms 26 22.336535543 24.840265875 0.434671136 0.004957740 0.441051110 0.557117176 0.114441977 0.436824125 0.617897088 0.373901582 0.450166064 0.404583287 0.010238630 0.477026179 0.079335205 0.406281906 0.400038711 -0.073895169 0.416743836 0.543114722 0.108074847 0.593494243 0.394806869 0.443471788 0.702236926 0.411501110 0.525785766 # Graph Descriptor # 175 # 3 # 0 0 12 # 7 # 0 6 0 # 0 21 0 # 0 0 1 # 0 6 1 # 1 21 1 # 1 2 2 # 2 2 2
CGD file
# This Systre file was created by TO_anneal version 1.021 CRYSTAL NAME 175L_3_431885_2D_Tmin GROUP P6/m CELL 22.3365 22.3365 24.8403 90.0000 90.0000 120.0000 ATOM 1 4 0.434671 0.004958 0.441051 EDGE 1 0.565329 -0.004958 0.441051 EDGE 1 0.434671 0.004958 0.558949 EDGE 1 0.557117 0.114442 0.436824 EDGE 1 0.442883 -0.114442 0.436824 ATOM 2 4 0.557117 0.114442 0.436824 EDGE 2 0.557117 0.114442 0.563176 EDGE 2 0.626098 0.243996 0.500000 EDGE 2 0.434671 0.004958 0.441051 EDGE 2 0.565329 -0.004958 0.441051 ATOM 3 4 0.617897 0.373902 0.500000 EDGE 3 0.626098 0.243996 0.500000 EDGE 3 0.557325 0.442883 0.436824 EDGE 3 0.756004 0.382103 0.500000 EDGE 3 0.557325 0.442883 0.563176 END # Coordination sequences # 1: 1 4 5 4 8 16 8 4 8 16 32 16 8 16 32 56 # 2: 1 4 5 6 10 8 10 8 10 20 16 20 16 20 40 28 # 3: 1 4 8 10 5 4 8 16 20 10 8 16 32 40 20 14 # Vertex symbols # 1: 3.4.3.4.4.30_{2048} # 2: 3.3.4.30_{2048}.4.30_{2048} # 3: 3.3.30_{2048}.30_{2048}.30_{2048}.30_{2048}