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174L_2_321

Structure Data

Name

174L_2_321

Type Code

n/a

Spacegroup

174

P -6

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

3.218

UC volume (Å³)

1553.800

avg. TD₁₀

186

Lattice Parameters

7.350

33.210

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 8 16 16 18 26 26 28 36 36 38 46 46 48
VS T1	3.3.9_{4}.9_{4}.9_{4}.9_{4}
CS T2	1 4 6 12 12 15 24 21 24 36 30 33 48 39 42 60
VS T2	3.9_{4}.3.9_{4}.3.9_{4}

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_174L_2_321_2D_bgbmin.cif
# energy = 0.457661
#FD = 3.22 T-atoms/1000 Angstroms^3

_cell_length_a           7.3502
_cell_length_b           7.3502
_cell_length_c           33.2098
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6'
_symmetry_Int_Tables_number 174

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.45529
O O_11_1 0.00000 0.00000 0.50000
O O_12_1 0.25520 0.12757 0.45830
Si Si2 0.39732 0.19863 0.50000
O O_22_1 0.54764 0.09523 0.50000

_iza_sc_Energy_eV_TO2 = 0.457661

_iza_sc_FrameworkDensity = 3.217944

_iza_sc_avgTD10 = 185.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 12 15 24 21 24 36 30 33 48 39 42 60 
1 4 6 8 16 16 18 26 26 28 36 36 38 46 46 48

loop_
_iza_sc_VertexSymbols
3.9_{4}.3.9_{4}.3.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.000000 0.455291
EDGE 1 0.000000 0.000000 0.544709
EDGE 1 0.397324 0.198632 0.500000
EDGE 1 -0.198632 0.198692 0.500000
EDGE 1 -0.198692 -0.397324 0.500000
ATOM 2 4 0.397324 0.198632 0.500000
EDGE 2 0.801368 0.198692 0.500000
EDGE 2 0.000000 0.000000 0.455291
EDGE 2 0.801308 0.602676 0.500000
EDGE 2 0.000000 0.000000 0.544709

#MMJT_TO_anneal_parms 10 7.350169931 33.209789081 0.455291065 0.397324280 0.198632002 0.255197688 0.127565841 0.458297133 0.547643930 0.095232973 0.457661006
# Graph Descriptor
# 174
# 2
# 1 5 
# 3
# 0 8 0
# 0 0 1
# 1 2 1

Viewer

174L_2_321

CIF file

CGD file