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2L_2_407272

Structure Data

Name

2L_2_407272

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

16.291

UC volume (Å³)

245.541

avg. TD₁₀

216

Lattice Parameters

5.082

15.839

7.197

153.173

98.013

90.990

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_407272_2D_bgbmin.cif
# energy = 0.603716
#FD = 16.29 T-atoms/1000 Angstroms^3

_cell_length_a           5.0825
_cell_length_b           15.8389
_cell_length_c           7.1965
_cell_angle_alpha        153.1732
_cell_angle_beta         98.0132
_cell_angle_gamma        90.9896
_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 0.08663 0.23616 0.49832
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.15741 0.34423 0.49810
O O_12_2 0.18113 0.71377 0.34694
O O_12_3 0.34623 0.30449 0.81620
Si Si2 0.33844 0.57658 0.99226
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.603716

_iza_sc_FrameworkDensity = 16.290689

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.086627 0.236161 0.498323
EDGE 1 -0.086627 -0.236161 -0.498323
EDGE 1 0.338437 0.576580 0.992259
EDGE 1 -0.338437 0.423420 1.007741
EDGE 1 0.661563 0.423420 1.007741
ATOM 2 4 0.338437 0.576580 0.992259
EDGE 2 0.661563 0.423420 1.007741
EDGE 2 0.086627 0.236161 0.498323
EDGE 2 -0.086627 0.763839 1.501677
EDGE 2 0.913373 0.763839 1.501677

#MMJT_TO_anneal_parms 21 5.082474871 15.838860272 7.196503450 2.673377314 1.710653592 1.588067902 0.086626851 0.236161307 0.498323352 0.338436540 0.576579636 0.992258875 0.157409840 0.344230097 0.498097529 0.181125569 0.713769243 0.346941354 0.346229320 0.304493937 0.816196213 0.603715898
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 14 1
# 0 23 1
# 1 23 1

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2L_2_407272

CIF file

CGD file