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2L_2_216166

Structure Data

Name

2L_2_216166

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.404

UC volume (Å³)

2849.272

avg. TD₁₀

222

Lattice Parameters

11.849

98.604

5.237

92.579

27.918

94.769

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	4.4.4.4.0.0

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_2L_2_216166_2D_bgbmin.cif
# energy = 0.104883
#FD = 1.40 T-atoms/1000 Angstroms^3

_cell_length_a           11.8486
_cell_length_b           98.6039
_cell_length_c           5.2367
_cell_angle_alpha        92.5795
_cell_angle_beta         27.9175
_cell_angle_gamma        94.7694
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01619 0.00965 0.22572
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.21918 0.98143 0.29589
O O_12_2 0.28077 0.01858 0.70421
Si Si2 0.48393 0.99035 0.77395
O O_22_1 0.50000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.104883

_iza_sc_FrameworkDensity = 1.403852

_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

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.016193 0.009647 0.225718
EDGE 1 -0.016193 -0.009647 -0.225718
EDGE 1 -0.016193 -0.009647 0.774282
EDGE 1 -0.483934 0.009648 1.226048
EDGE 1 0.516066 0.009648 -0.773952
ATOM 2 4 0.483934 0.990352 0.773952
EDGE 2 0.516066 1.009648 0.226048
EDGE 2 0.516066 1.009648 1.226048
EDGE 2 -0.016193 0.990353 1.774282
EDGE 2 0.983807 0.990353 -0.225718

#MMJT_TO_anneal_parms 18 11.848646880 98.603925416 5.236735224 1.615816427 0.487252415 1.654037683 0.016193275 0.009647264 0.225717567 0.483933673 0.990351611 0.773951656 0.219179123 0.981428604 0.295888990 0.280771217 0.018578412 0.704208055 0.104883306
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 14 1
# 0 21 1
# 1 25 1
# 1 26 1

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2L_2_216166

CIF file

CGD file