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2L_2_106205

Structure Data

Name

2L_2_106205

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

32.679

UC volume (Å³)

122.402

avg. TD₁₀

383

Lattice Parameters

5.069

9.378

9.879

162.690

83.637

88.063

Topological Data

CS and VS

CS T1	1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.0.6.6.6.6
CS T2	1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.3.6_{2}.0.0.0

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_106205_2D_bgbmin.cif
# energy = 0.955587
#FD = 32.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.0686
_cell_length_b           9.3781
_cell_length_c           9.8785
_cell_angle_alpha        162.6904
_cell_angle_beta         83.6370
_cell_angle_gamma        88.0631
_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 0.22988 0.40594 0.55043
O O_11_1 0.23723 -0.00909 1.05171
O O_12_1 0.44066 0.25371 0.53067
O O_12_2 0.03054 0.26396 0.53646
Si Si2 0.23961 0.63089 0.01825
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.955587

_iza_sc_FrameworkDensity = 32.678971

_iza_sc_avgTD10 = 382.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.3.6_{2}.0.0.0
3.0.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.229876 0.405942 0.550428
EDGE 1 0.229876 1.405942 1.550428
EDGE 1 0.239609 0.630887 1.018254
EDGE 1 0.239609 -0.369113 0.018254
EDGE 1 0.229876 -0.594058 -0.449572
ATOM 2 4 0.239609 0.630887 0.018254
EDGE 2 -0.239609 0.369113 -0.018254
EDGE 2 0.760391 0.369113 -0.018254
EDGE 2 0.229876 0.405942 -0.449572
EDGE 2 0.229876 1.405942 0.550428

#MMJT_TO_anneal_parms 21 5.068627344 9.378147969 9.878515647 2.839483518 1.459740374 1.536991424 0.229876103 0.405941901 0.550427943 0.239608600 0.630886613 0.018253860 0.237230284 -0.009086845 1.051705277 0.440655512 0.253710984 0.530672968 0.030542907 0.263955746 0.536459935 0.955586992
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 6 1
# 1 12 1
# 1 21 1

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2L_2_106205

CIF file

CGD file