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174L_3_1441

Structure Data

Name

174L_3_1441

Type Code

kgm

Spacegroup

174

P -6

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

12.518

UC volume (Å³)

1437.967

avg. TD₁₀

250

Lattice Parameters

8.305

24.076

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_174L_3_1441_2D_bgbmin.cif
# energy = 0.884442
#FD = 12.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.3046
_cell_length_b           8.3046
_cell_length_c           24.0758
_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 0.21481 0.17026 0.17025
O O_11_1 0.16288 -0.04563 0.15176
O O_12_1 0.43787 0.32444 0.18601
O O_13_1 0.18078 0.20536 0.22959
Si Si2 0.48524 0.36479 0.26087
O O_22_1 0.47949 0.17736 0.27920
O O_23_1 0.33372 0.40897 0.30235
Si Si3 0.27268 0.43772 0.24464
O O_33_1 0.13802 0.52196 0.23089

_iza_sc_Energy_eV_TO2 = 0.884442

_iza_sc_FrameworkDensity = 12.517593

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.214812 0.170261 0.170249
EDGE 1 -0.170261 0.044551 0.170249
EDGE 1 0.485238 0.364789 0.260866
EDGE 1 0.272677 0.437719 0.244639
EDGE 1 -0.044551 -0.214812 0.170249
ATOM 2 4 0.485238 0.364789 0.260866
EDGE 2 0.635211 0.120449 0.260866
EDGE 2 0.272677 0.437719 0.244639
EDGE 2 0.214812 0.170261 0.170249
EDGE 2 0.879551 0.514762 0.260866
ATOM 3 4 0.272677 0.437719 0.244639
EDGE 3 0.562281 0.834958 0.244639
EDGE 3 0.214812 0.170261 0.170249
EDGE 3 0.485238 0.364789 0.260866
EDGE 3 0.165042 0.727323 0.244639

#MMJT_TO_anneal_parms 29 8.304619325 24.075847539 0.214812192 0.170261254 0.170249088 0.485237924 0.364788569 0.260866126 0.272676867 0.437719185 0.244639465 0.162875005 -0.045633907 0.151756729 0.437865903 0.324438929 0.186013538 0.180780486 0.205355363 0.229586486 0.479492742 0.177362062 0.279200661 0.333718887 0.408967059 0.302353434 0.138024444 0.521955245 0.230888075 0.884442437
# Graph Descriptor
# 174
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 0 2
# 1 2 1
# 1 0 2
# 2 3 2

Viewer

174L_3_1441

CIF file

CGD file