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2L_2_106863

Structure Data

Name

2L_2_106863

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

32.921

UC volume (Å³)

121.504

avg. TD₁₀

382

Lattice Parameters

11.467

9.595

8.027

162.892

28.204

145.315

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_106863_2D_bgbmin.cif
# energy = 0.525808
#FD = 32.92 T-atoms/1000 Angstroms^3

_cell_length_a           11.4672
_cell_length_b           9.5946
_cell_length_c           8.0268
_cell_angle_alpha        162.8924
_cell_angle_beta         28.2041
_cell_angle_gamma        145.3146
_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 0.19031 0.17328 0.13080
O O_11_1 0.24985 -0.43652 0.34735
O O_12_1 0.32842 0.34736 0.32271
O O_12_2 0.11024 0.73876 0.35657
Si Si2 0.23595 0.78825 0.07103
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.525808

_iza_sc_FrameworkDensity = 32.920746

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.190306 0.173280 0.130802
EDGE 1 0.190306 1.173280 1.130802
EDGE 1 0.235954 0.788250 1.071034
EDGE 1 -0.235954 0.211750 0.928966
EDGE 1 0.190306 -0.826720 -0.869198
ATOM 2 4 0.235954 0.788250 0.071034
EDGE 2 -0.235954 1.211750 0.928966
EDGE 2 0.764046 1.211750 -0.071034
EDGE 2 0.190306 0.173280 -0.869198
EDGE 2 -0.190306 0.826720 0.869198

#MMJT_TO_anneal_parms 21 11.467235995 9.594561867 8.026775574 2.843008844 0.492254967 2.536217490 0.190305802 0.173280264 0.130802400 0.235954053 0.788250388 0.071033676 0.249849229 -0.436524254 0.347349440 0.328419367 0.347363273 0.322705555 0.110240486 0.738764778 0.356567065 0.525808249
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 13 1
# 1 16 1
# 1 24 1

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2L_2_106863

CIF file

CGD file