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175L_3_326217

Structure Data

Name

175L_3_326217

Type Code

htb

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

11.642

UC volume (Å³)

3092.328

avg. TD₁₀

222

Lattice Parameters

12.694

22.159

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_326217_2D_bgbmin.cif
# energy = 0.703311
#FD = 11.64 T-atoms/1000 Angstroms^3

_cell_length_a           12.6942
_cell_length_b           12.6942
_cell_length_c           22.1587
_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 0.23848 0.23848 0.17751
O O_11_1 0.24949 0.12683 0.14967
O O_12_1 0.26049 0.21713 0.24435
O O_13_1 0.38232 0.04619 0.18454
Si Si2 0.41280 0.29366 0.26452
O O_23_1 0.45562 0.20378 0.28734
O O_23_2 0.53239 0.39840 0.22893
O O_23_3 0.40516 0.39289 0.30444
Si Si3 0.46056 0.09356 0.25016

_iza_sc_Energy_eV_TO2 = 0.703311

_iza_sc_FrameworkDensity = 11.641709

_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 0.238476 0.238475 0.177513
EDGE 1 0.238475 -0.000000 0.177513
EDGE 1 0.412799 0.293660 0.264525
EDGE 1 0.367009 0.460564 0.250161
EDGE 1 0.000000 0.238476 0.177513
ATOM 2 4 0.412799 0.293660 0.264525
EDGE 2 0.460564 0.093555 0.250161
EDGE 2 0.632991 0.539436 0.250161
EDGE 2 0.367009 0.460564 0.250161
EDGE 2 0.238476 0.238475 0.177513
ATOM 3 4 0.460564 0.093555 0.250161
EDGE 3 0.238475 -0.000000 0.177513
EDGE 3 0.412799 0.293660 0.264525
EDGE 3 0.706340 0.119140 0.264525
EDGE 3 0.293660 -0.119140 0.264525

#MMJT_TO_anneal_parms 29 12.694210817 22.158670515 0.238475718 0.238475399 0.177512523 0.412799323 0.293659711 0.264524866 0.460564461 0.093555298 0.250160767 0.249493249 0.126832506 0.149668430 0.260488172 0.217126771 0.244347217 0.382323157 0.046187860 0.184544602 0.455621305 0.203777066 0.287335382 0.532385416 0.398396359 0.228927702 0.405159872 0.392894360 0.304444501 0.703311445
# Graph Descriptor
# 175
# 3
# 0 0 0 
# 6
# 0 8 0
# 0 0 1
# 0 9 2
# 1 0 2
# 1 4 2
# 1 9 2

Viewer

175L_3_326217

CIF file

CGD file