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175L_3_325958

Structure Data

Name

175L_3_325958

Type Code

htb

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

9.444

UC volume (Å³)

3811.930

avg. TD₁₀

222

Lattice Parameters

12.596

27.744

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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_325958_2D_bgbmin.cif
# energy = 0.670415
#FD = 9.44 T-atoms/1000 Angstroms^3

_cell_length_a           12.5958
_cell_length_b           12.5958
_cell_length_c           27.7436
_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 0.25064 0.02202 0.18826
O O_11_1 0.14314 -0.10475 0.16597
O O_12_1 0.39227 0.06204 0.19245
O O_13_1 0.25658 0.22101 0.24167
Si Si2 0.46689 0.09968 0.24731
O O_23_1 0.45917 0.20873 0.27708
O O_23_2 0.52373 0.39446 0.22963
O O_23_3 0.40195 0.39413 0.28976
Si Si3 0.40497 0.29140 0.25870

_iza_sc_Energy_eV_TO2 = 0.670415

_iza_sc_FrameworkDensity = 9.444030

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250639 0.022018 0.188262
EDGE 1 0.022018 -0.228620 0.188262
EDGE 1 0.466893 0.099678 0.247308
EDGE 1 0.291401 -0.113571 0.258701
EDGE 1 0.228620 0.250639 0.188262
ATOM 2 4 0.466893 0.099678 0.247308
EDGE 2 0.404972 0.291401 0.258701
EDGE 2 0.708599 0.113571 0.258701
EDGE 2 0.291401 -0.113571 0.258701
EDGE 2 0.250639 0.022018 0.188262
ATOM 3 4 0.404972 0.291401 0.258701
EDGE 3 0.228620 0.250639 0.188262
EDGE 3 0.466893 0.099678 0.247308
EDGE 3 0.632785 0.533107 0.247308
EDGE 3 0.367215 0.466893 0.247308

#MMJT_TO_anneal_parms 29 12.595796003 27.743628541 0.250638582 0.022018364 0.188261909 0.466892670 0.099677681 0.247308279 0.404972209 0.291401368 0.258701337 0.143138036 -0.104753178 0.165973331 0.392273545 0.062043674 0.192447145 0.256577802 0.221006174 0.241666032 0.459168289 0.208725743 0.277081944 0.523729126 0.394456388 0.229630921 0.401946567 0.394128143 0.289761387 0.670414669
# Graph Descriptor
# 175
# 3
# 0 0 0 
# 6
# 0 8 0
# 0 0 1
# 0 8 2
# 1 0 2
# 1 2 2
# 1 8 2

Viewer

175L_3_325958

CIF file

CGD file