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2L_2_107997

Structure Data

Name

2L_2_107997

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

33.322

UC volume (Å³)

120.042

avg. TD₁₀

382

Lattice Parameters

8.572

7.311

7.855

156.708

124.275

72.555

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_107997_2D_bgbmin.cif
# energy = 0.592366
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           8.5715
_cell_length_b           7.3105
_cell_length_c           7.8554
_cell_angle_alpha        156.7079
_cell_angle_beta         124.2751
_cell_angle_gamma        72.5545
_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 0.22733 0.64452 0.01630
O O_11_1 0.27330 0.12811 0.61432
O O_12_1 0.35377 0.99425 1.21027
O O_12_2 0.07743 0.81290 0.58655
Si Si2 0.24260 0.71380 0.71177
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.592366

_iza_sc_FrameworkDensity = 33.321933

_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 0.227326 0.644520 0.016295
EDGE 1 0.227326 1.644520 1.016295
EDGE 1 0.242603 0.713799 -0.288232
EDGE 1 -0.242603 0.286201 -0.711768
EDGE 1 0.227326 -0.355480 -0.983705
ATOM 2 4 0.242603 0.713799 0.711768
EDGE 2 -0.242603 -0.713799 -0.711768
EDGE 2 0.757397 1.286201 1.288232
EDGE 2 0.227326 0.644520 1.016295
EDGE 2 -0.227326 0.355480 -0.016295

#MMJT_TO_anneal_parms 21 8.571467806 7.310504532 7.855400430 2.735068532 2.169010344 1.266315334 0.227325760 0.644520412 0.016295216 0.242602910 0.713798923 0.711768109 0.273298340 0.128112371 0.614318590 0.353766211 0.994249577 1.210265418 0.077426020 0.812895823 0.586546449 0.592366377
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 12 1
# 1 9 1
# 1 26 1

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2L_2_107997

CIF file

CGD file