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2L_2_110378

Structure Data

Name

2L_2_110378

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

33.328

UC volume (Å³)

120.020

avg. TD₁₀

382

Lattice Parameters

26.661

7.600

8.954

160.796

18.167

167.329

Topological Data

CS and VS

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

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_110378_2D_bgbmin.cif
# energy = 0.592865
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           26.6606
_cell_length_b           7.5999
_cell_length_c           8.9536
_cell_angle_alpha        160.7964
_cell_angle_beta         18.1671
_cell_angle_gamma        167.3286
_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 0.22516 0.55119 0.01181
O O_11_1 0.31073 0.41591 0.50370
O O_12_1 0.31977 0.40399 0.75865
O O_12_2 0.07988 1.21309 0.72026
Si Si2 0.22860 0.62686 0.47004
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 = 0.592865

_iza_sc_FrameworkDensity = 33.327655

_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 0.225159 0.551190 0.011810
EDGE 1 0.225159 1.551190 1.011810
EDGE 1 0.228603 -0.373139 -0.529962
EDGE 1 -0.228603 -0.626861 0.529962
EDGE 1 0.225159 -0.448810 -0.988190
ATOM 2 4 0.228603 0.626861 0.470038
EDGE 2 -0.228603 -0.626861 0.529962
EDGE 2 0.771397 1.373139 -0.470038
EDGE 2 0.225159 1.551190 1.011810
EDGE 2 -0.225159 -0.551190 0.988190

#MMJT_TO_anneal_parms 21 26.660553852 7.599920699 8.953580231 2.806427004 0.317076072 2.920434858 0.225158939 0.551189697 0.011809801 0.228603152 0.626860956 0.470037886 0.310728908 0.415910625 0.503698857 0.319765044 0.403987485 0.758647615 0.079881982 1.213088845 0.720263001 0.592865176
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 10 1
# 1 10 1
# 1 24 1

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2L_2_110378

CIF file

CGD file