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2L_2_108218

Structure Data

Name

2L_2_108218

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

33.165

UC volume (Å³)

120.611

avg. TD₁₀

382

Lattice Parameters

21.768

7.650

8.225

158.169

14.607

158.522

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_108218_2D_bgbmin.cif
# energy = 0.544317
#FD = 33.16 T-atoms/1000 Angstroms^3

_cell_length_a           21.7683
_cell_length_b           7.6503
_cell_length_c           8.2250
_cell_angle_alpha        158.1688
_cell_angle_beta         14.6074
_cell_angle_gamma        158.5222
_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 0.22359 0.36245 0.05145
O O_11_1 0.26334 -0.20925 0.47326
O O_12_1 0.36104 0.63564 0.76712
O O_12_2 0.08835 0.78588 0.30612
Si Si2 0.24489 0.49057 0.75329
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.544317

_iza_sc_FrameworkDensity = 33.164767

_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 0.223592 0.362448 0.051450
EDGE 1 0.223592 1.362448 1.051450
EDGE 1 0.244891 0.490570 -0.246708
EDGE 1 -0.244891 0.509430 1.246708
EDGE 1 0.223592 -0.637552 -0.948550
ATOM 2 4 0.244891 0.490570 0.753292
EDGE 2 -0.244891 -0.490570 1.246708
EDGE 2 0.755109 0.509430 -0.753292
EDGE 2 0.223592 0.362448 1.051450
EDGE 2 -0.223592 0.637552 1.948550

#MMJT_TO_anneal_parms 21 21.768273546 7.650315401 8.224965873 2.760565647 0.254946388 2.766734799 0.223591735 0.362448192 0.051450314 0.244891124 0.490570242 0.753291620 0.263343340 -0.209247681 0.473264894 0.361042253 0.635637945 0.767122874 0.088354826 0.785883560 0.306124387 0.544317368
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 14 1
# 1 11 1
# 1 21 1

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2L_2_108218

CIF file

CGD file