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2L_2_107403

Structure Data

Name

2L_2_107403

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

31.880

UC volume (Å³)

125.472

avg. TD₁₀

505

Lattice Parameters

20.513

4.570

6.293

154.534

150.345

37.938

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_107403_2D_bgbmin.cif
# energy = 0.463123
#FD = 31.88 T-atoms/1000 Angstroms^3

_cell_length_a           20.5126
_cell_length_b           4.5696
_cell_length_c           6.2933
_cell_angle_alpha        154.5340
_cell_angle_beta         150.3452
_cell_angle_gamma        37.9376
_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 0.29609 0.94686 0.04745
O O_11_1 0.37826 0.43076 0.77191
O O_12_1 0.20189 0.38734 0.53415
O O_12_2 0.20888 0.54172 1.06519
Si Si2 0.11079 0.48094 0.54642
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.463123

_iza_sc_FrameworkDensity = 31.879934

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.296090 0.946861 0.047453
EDGE 1 0.296090 1.946861 1.047453
EDGE 1 0.110788 0.480944 -0.453580
EDGE 1 0.110788 1.480944 -0.453580
EDGE 1 0.296090 -0.053139 -0.952547
ATOM 2 4 0.110788 0.480944 0.546420
EDGE 2 -0.110788 -0.480944 -0.546420
EDGE 2 -0.110788 1.519056 0.453580
EDGE 2 0.296090 0.946861 1.047453
EDGE 2 0.296090 -0.053139 1.047453

#MMJT_TO_anneal_parms 21 20.512580468 4.569583611 6.293268898 2.697127745 2.624018154 0.662136422 0.296089876 0.946861117 0.047452865 0.110787802 0.480943970 0.546419792 0.378260244 0.430757725 0.771913084 0.201890388 0.387342103 0.534149038 0.208884943 0.541718669 1.065194877 0.463122728
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 5 1
# 1 9 1
# 1 16 1

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2L_2_107403

CIF file

CGD file