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10L_2_7213

Structure Data

Name

10L_2_7213

Type Code

bew

Spacegroup

P 2/m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

5.438

UC volume (Å³)

1103.381

avg. TD₁₀

221

Lattice Parameters

5.391

44.782

6.381

90.000

45.744

90.000

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	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	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_10L_2_7213_2D_bgbmin.cif
# energy = 0.698736
#FD = 5.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.3913
_cell_length_b           44.7821
_cell_length_c           6.3808
_cell_angle_alpha        90.0000
_cell_angle_beta         45.7441
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19506 0.15194 0.04200
O O_11_1 0.00000 0.17509 1.00000
O O_11_2 0.50000 0.16766 1.00000
O O_12_1 0.34694 0.12138 0.81425
O O_12_2 0.15456 0.14923 0.61445
Si Si2 0.50000 0.13340 0.50000

_iza_sc_Energy_eV_TO2 = 0.698736

_iza_sc_FrameworkDensity = 5.437804

_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 0.195063 0.151935 0.042002
EDGE 1 -0.195063 0.151935 -0.042002
EDGE 1 0.804937 0.151935 -0.042002
EDGE 1 0.500000 0.133400 -0.500000
EDGE 1 -0.500000 0.133400 0.500000
ATOM 2 4 0.500000 0.133400 0.500000
EDGE 2 0.195063 0.151935 1.042002
EDGE 2 -0.195063 0.151935 0.957998
EDGE 2 0.804937 0.151935 -0.042002
EDGE 2 1.195063 0.151935 0.042002

#MMJT_TO_anneal_parms 16 5.391307656 44.782051308 6.380830730 0.798384741 0.195062735 0.151935457 0.042001887 0.133399775 0.175092627 0.167659635 0.346939187 0.121382504 0.814249476 0.154564741 0.149232137 0.614450566 0.698736083
# Graph Descriptor
# 10
# 2
# 0 5 
# 4
# 0 3 0
# 0 6 0
# 0 2 1
# 0 4 1

Viewer

10L_2_7213

CIF file

CGD file