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175L_3_365813

Structure Data

Name

175L_3_365813

Type Code

fwd

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

11.347

UC volume (Å³)

2643.758

avg. TD₁₀

256

Lattice Parameters

11.313

23.851

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71
VS T1	3.6.5.5.0.0
CS T2	1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71
VS T2	3.3.5.5.0.0
CS T3	1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68
VS T3	3.3.5.5.0.0

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_175L_3_365813_2D_bgbmin.cif
# energy = 0.651159
#FD = 11.35 T-atoms/1000 Angstroms^3

_cell_length_a           11.3134
_cell_length_b           11.3134
_cell_length_c           23.8509
_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 0.52971 0.34695 0.17674
O O_11_1 0.52921 0.20557 0.15625
O O_12_1 0.37611 0.33261 0.17582
O O_13_1 0.56102 0.41133 0.23854
Si Si2 0.28793 0.27029 0.23923
O O_22_1 0.14246 0.26038 0.24202
O O_23_1 0.37096 0.36668 0.29534
Si Si3 0.50000 0.00000 0.26864

_iza_sc_Energy_eV_TO2 = 0.651159

_iza_sc_FrameworkDensity = 11.347400

_iza_sc_avgTD10 = 255.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71 
1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71 
1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.6.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.529706 0.346955 0.176740
EDGE 1 0.653045 0.182752 0.176740
EDGE 1 0.287932 0.270289 0.239234
EDGE 1 0.500000 0.500000 0.268645
EDGE 1 0.817248 0.470294 0.176740
ATOM 2 4 0.287932 0.270289 0.239234
EDGE 2 0.270289 -0.017643 0.239234
EDGE 2 0.500000 0.500000 0.268645
EDGE 2 0.529706 0.346955 0.176740
EDGE 2 0.017643 0.287932 0.239234
ATOM 3 4 0.500000 0.000000 0.268645
EDGE 3 0.653045 0.182752 0.176740
EDGE 3 0.729711 0.017643 0.239234
EDGE 3 0.346955 -0.182752 0.176740
EDGE 3 0.270289 -0.017643 0.239234

#MMJT_TO_anneal_parms 24 11.313433813 23.850933324 0.529706448 0.346954744 0.176739897 0.287931996 0.270288917 0.239233865 0.268644594 0.529208184 0.205574837 0.156250255 0.376114634 0.332606836 0.175822303 0.561021373 0.411334094 0.238541244 0.142463312 0.260378790 0.242020674 0.370960540 0.366682123 0.295335921 0.651159167
# Graph Descriptor
# 175
# 3
# 0 0 3 
# 5
# 0 2 0
# 0 0 1
# 0 4 2
# 1 8 1
# 1 4 2

Viewer

175L_3_365813

CIF file

CGD file