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10L_2_11526

Structure Data

Name

10L_2_11526

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

28.149

UC volume (Å³)

213.157

avg. TD₁₀

222

Lattice Parameters

11.362

8.299

4.900

90.000

152.527

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	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_10L_2_11526_2D_bgbmin.cif
# energy = 0.093775
#FD = 28.15 T-atoms/1000 Angstroms^3

_cell_length_a           11.3616
_cell_length_b           8.2994
_cell_length_c           4.9001
_cell_angle_alpha        90.0000
_cell_angle_beta         152.5273
_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 0.24047 0.16386 0.28805
O O_11_1 0.00000 0.16319 1.00000
O O_11_2 0.50000 0.16349 1.00000
O O_11_3 0.23138 0.00000 0.08369
O O_12_1 0.23104 0.33380 0.09114
Si Si2 0.24014 0.50000 0.28806
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.093775

_iza_sc_FrameworkDensity = 28.148514

_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 0.240472 0.163862 0.288047
EDGE 1 -0.240472 0.163862 -0.288047
EDGE 1 0.759528 0.163862 1.711953
EDGE 1 0.240472 -0.163862 0.288047
EDGE 1 0.240138 0.500000 0.288058
ATOM 2 4 0.240138 0.500000 0.288058
EDGE 2 -0.240138 0.500000 -0.288058
EDGE 2 0.759862 0.500000 1.711942
EDGE 2 0.240472 0.163862 0.288047
EDGE 2 0.240472 0.836138 0.288047

#MMJT_TO_anneal_parms 16 11.361608027 8.299387290 4.900064477 2.662103233 0.240471611 0.163861876 0.288046757 0.240137967 0.288058196 0.163192135 0.163487348 0.231378077 0.083686444 0.231037941 0.333802186 0.091142225 0.093775026
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 8 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 8 1

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10L_2_11526

CIF file

CGD file