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2L_2_106379

Structure Data

Name

2L_2_106379

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

31.377

UC volume (Å³)

127.483

avg. TD₁₀

382

Lattice Parameters

6.463

8.914

7.979

160.275

66.445

120.888

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_106379_2D_bgbmin.cif
# energy = 0.484100
#FD = 31.38 T-atoms/1000 Angstroms^3

_cell_length_a           6.4632
_cell_length_b           8.9144
_cell_length_c           7.9792
_cell_angle_alpha        160.2754
_cell_angle_beta         66.4454
_cell_angle_gamma        120.8877
_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 0.17527 0.05533 0.22477
O O_11_1 0.23253 -0.42934 0.63182
O O_12_1 0.33719 0.27716 0.57733
O O_12_2 0.12685 1.21170 -0.08599
Si Si2 0.24969 0.50768 0.00956
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.484100

_iza_sc_FrameworkDensity = 31.376838

_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 0.175274 0.055334 0.224771
EDGE 1 0.175274 1.055334 1.224771
EDGE 1 0.249695 0.507685 1.009559
EDGE 1 -0.249695 -0.507685 -0.009559
EDGE 1 0.175274 -0.944666 -0.775229
ATOM 2 4 0.249695 0.507685 0.009559
EDGE 2 -0.249695 0.492315 -0.009559
EDGE 2 0.750305 1.492315 0.990441
EDGE 2 0.175274 0.055334 -0.775229
EDGE 2 -0.175274 -0.055334 -0.224771

#MMJT_TO_anneal_parms 21 6.463153264 8.914446932 7.979192304 2.797333082 1.159691084 2.109889243 0.175274358 0.055333763 0.224770723 0.249694666 0.507684797 0.009558540 0.232531506 -0.429337595 0.631821909 0.337189177 0.277156280 0.577325963 0.126852198 1.211701536 -0.085991517 0.484099578
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 9 1
# 1 12 1
# 1 25 1

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2L_2_106379

CIF file

CGD file