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2L_2_109100

Structure Data

Name

2L_2_109100

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

32.225

UC volume (Å³)

124.128

avg. TD₁₀

382

Lattice Parameters

5.795

11.605

9.549

167.841

70.540

106.262

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_109100_2D_bgbmin.cif
# energy = 0.516243
#FD = 32.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.7954
_cell_length_b           11.6048
_cell_length_c           9.5489
_cell_angle_alpha        167.8406
_cell_angle_beta         70.5404
_cell_angle_gamma        106.2616
_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 0.19169 0.38663 0.54424
O O_11_1 0.25196 -0.31548 0.73141
O O_12_1 0.33285 -0.31716 0.98936
O O_12_2 0.11288 0.42298 0.14303
Si Si2 0.23857 0.29635 0.81106
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 = 0.516243

_iza_sc_FrameworkDensity = 32.224518

_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 0.191693 0.386628 0.544242
EDGE 1 0.191693 1.386628 1.544242
EDGE 1 0.238571 1.296348 1.811058
EDGE 1 -0.238571 0.703652 1.188942
EDGE 1 0.191693 -0.613372 -0.455758
ATOM 2 4 0.238571 0.296348 0.811058
EDGE 2 -0.238571 0.703652 1.188942
EDGE 2 0.761429 0.703652 1.188942
EDGE 2 0.191693 -0.613372 -0.455758
EDGE 2 -0.191693 0.613372 1.455758

#MMJT_TO_anneal_parms 21 5.795439084 11.604790203 9.548946571 2.929371455 1.231161967 1.854615511 0.191692848 0.386627553 0.544241966 0.238570555 0.296348214 0.811057823 0.251962543 -0.315484408 0.731407055 0.332854422 -0.317158281 0.989361386 0.112883509 0.422977151 0.143027047 0.516243469
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 14 1
# 1 14 1
# 1 23 1

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2L_2_109100

CIF file

CGD file