Viewer

81L_2_4365

Structure Data

Name

81L_2_4365

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

5.342

UC volume (Å³)

1497.583

avg. TD₁₀

298

Lattice Parameters

7.369

27.576

90.000

Topological Data

CS and VS

CS T1	1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85
VS T1	4.5.5.5.0.0
CS T2	1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81
VS T2	3.5.3.5.3.0

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_81L_2_4365_2D_bgbmin.cif
# energy = 0.789366
#FD = 5.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.3694
_cell_length_b           7.3694
_cell_length_c           27.5757
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17377 0.45951
O O_11_1 0.00000 0.00000 0.42236
O O_11_2 0.09112 0.16396 0.51232
O O_12_1 0.35248 0.12464 0.55393
Si Si2 0.46326 0.20654 0.50668
O O_22_1 0.00000 0.50000 0.52056
O O_22_2 0.33575 0.35866 0.47598

_iza_sc_Energy_eV_TO2 = 0.789366

_iza_sc_FrameworkDensity = 5.341987

_iza_sc_avgTD10 = 296.500

loop_
_iza_sc_CoordinationSequence
1 4 6 11 21 28 29 40 41 47 58 60 62 80 72 81 
1 4 11 17 21 28 34 38 47 51 55 64 68 72 83 85

loop_
_iza_sc_VertexSymbols
3.5.3.5.3.0
4.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.173771 0.459510
EDGE 1 -0.000000 -0.173771 0.459510
EDGE 1 0.173771 -0.000000 0.540490
EDGE 1 -0.206545 0.463264 0.493321
EDGE 1 -0.173771 0.000000 0.540490
ATOM 2 4 0.463264 0.206545 0.506679
EDGE 2 0.536736 -0.206545 0.506679
EDGE 2 0.206545 0.536736 0.493321
EDGE 2 0.173771 -0.000000 0.540490
EDGE 2 0.793455 0.463264 0.493321

#MMJT_TO_anneal_parms 19 7.369372297 27.575673780 0.000000024 0.173770732 0.459510359 0.463263855 0.206544678 0.506679261 0.422360108 0.091118161 0.163963297 0.512316070 0.352482048 0.124641786 0.553927875 0.520556552 0.335751292 0.358660581 0.475982791 0.789365578
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 0
# 0 22 1
# 1 9 1
# 1 19 1

Viewer

81L_2_4365

CIF file

CGD file