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174L_2_276

Structure Data

Name

174L_2_276

Type Code

n/a

Spacegroup

174

P -6

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

2.925

UC volume (Å³)

3076.718

avg. TD₁₀

185

Lattice Parameters

10.056

35.131

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 8 16 20 14 21 36 33 22 34 56 46 30 47
VS T1	3.3.4.12_{4}.4.12_{4}
CS T2	1 4 8 10 8 16 28 24 18 30 44 38 28 44 60 52
VS T2	3.3.12_{4}.12_{4}.12_{4}.12_{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_276_2D_bgbmin.cif
# energy = 0.340882
#FD = 2.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.0562
_cell_length_b           10.0562
_cell_length_c           35.1309
_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 0.57527 0.42468 0.45601
O O_11_1 0.48645 0.24321 0.44164
O O_11_2 0.58449 0.41541 0.50000
O O_12_1 0.03658 0.51830 0.46001
Si Si2 0.13615 0.56806 0.50000
O O_22_1 0.24657 0.75339 0.50000

_iza_sc_Energy_eV_TO2 = 0.340882

_iza_sc_FrameworkDensity = 2.925206

_iza_sc_avgTD10 = 184.333

loop_
_iza_sc_CoordinationSequence
1 4 6 8 16 20 14 21 36 33 22 34 56 46 30 47 
1 4 8 10 8 16 28 24 18 30 44 38 28 44 60 52

loop_
_iza_sc_VertexSymbols
3.3.4.12_{4}.4.12_{4}
3.3.12_{4}.12_{4}.12_{4}.12_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.575270 0.424682 0.456007
EDGE 1 0.575318 0.150587 0.456007
EDGE 1 0.575270 0.424682 0.543993
EDGE 1 0.431939 0.568087 0.500000
EDGE 1 0.849413 0.424730 0.456007
ATOM 2 4 0.136148 0.568061 0.500000
EDGE 2 0.431939 0.568087 0.500000
EDGE 2 -0.150587 0.424730 0.456007
EDGE 2 0.431913 0.863852 0.500000
EDGE 2 -0.150587 0.424730 0.543993

#MMJT_TO_anneal_parms 17 10.056185047 35.130872017 0.575269568 0.424682070 0.456006713 0.136148118 0.568060863 0.486454007 0.243209486 0.441643176 0.584486574 0.415413859 0.036584865 0.518303665 0.460012472 0.246574337 0.753387913 0.340882371
# Graph Descriptor
# 174
# 2
# 0 5 
# 4
# 0 2 0
# 0 8 0
# 0 3 1
# 1 3 1

Viewer

174L_2_276

CIF file

CGD file