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13L_2_327442

Structure Data

Name

13L_2_327442

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

15.525

UC volume (Å³)

386.481

avg. TD₁₀

221

Lattice Parameters

9.718

8.012

12.864

90.000

157.305

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_13L_2_327442_2D_bgbmin.cif
# energy = 0.966368
#FD = 15.52 T-atoms/1000 Angstroms^3

_cell_length_a           9.7181
_cell_length_b           8.0125
_cell_length_c           12.8644
_cell_angle_alpha        90.0000
_cell_angle_beta         157.3051
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17927 0.09334 0.21734
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 1.00000 0.00000
O O_12_1 0.32729 0.19830 0.22132
O O_12_2 0.21160 -0.06096 0.00317
Si Si2 0.50000 0.07539 0.25000

_iza_sc_Energy_eV_TO2 = 0.966368

_iza_sc_FrameworkDensity = 15.524723

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.179269 0.093335 0.217338
EDGE 1 -0.179269 -0.093335 -0.217338
EDGE 1 0.820731 -0.093335 0.782662
EDGE 1 0.500000 0.075394 0.250000
EDGE 1 -0.500000 -0.075394 -0.250000
ATOM 2 4 0.500000 0.075394 0.250000
EDGE 2 0.179269 0.093335 0.217338
EDGE 2 -0.179269 -0.093335 -0.217338
EDGE 2 0.820731 0.093335 0.282662
EDGE 2 1.179269 -0.093335 0.717338

#MMJT_TO_anneal_parms 14 9.718064281 8.012508989 12.864392282 2.745491276 0.179269191 0.093335000 0.217337731 0.075393936 0.327293559 0.198304579 0.221320454 0.211599871 -0.060957176 0.003173185 0.966367957
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 16 0
# 0 0 1
# 0 9 1

Viewer

13L_2_327442

CIF file

CGD file