Viewer

3L_2_894

Structure Data

Name

3L_2_894

Type Code

n/a

Spacegroup

P 2

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

31.554

UC volume (Å³)

126.769

avg. TD₁₀

382

Lattice Parameters

7.823

3.030

5.761

90.000

68.192

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.0.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 8 16 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.8_{4}.3.8_{4}.6_{4}.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_3L_2_894_2D_bgbmin.cif
# energy = 0.474326
#FD = 31.55 T-atoms/1000 Angstroms^3

_cell_length_a           7.8230
_cell_length_b           3.0299
_cell_length_c           5.7605
_cell_angle_alpha        90.0000
_cell_angle_beta         68.1923
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2'
_symmetry_Int_Tables_number 3

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16490 0.00000 0.16812
O O_11_1 0.05531 0.50048 0.22275
O O_12_1 0.29662 0.99372 0.33358
O O_12_2 0.29763 0.99326 -0.12966
Si Si2 0.49957 0.75351 0.25060
O O_22_1 0.50000 0.51306 0.00000
O O_22_2 0.50000 0.49303 0.50000

_iza_sc_Energy_eV_TO2 = 0.474326

_iza_sc_FrameworkDensity = 31.553887

_iza_sc_avgTD10 = 380.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 8 16 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.0.6_{2}.6_{2}.6_{2}.6_{2}
3.8_{4}.3.8_{4}.6_{4}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.164902 0.000000 0.168121
EDGE 1 0.164902 1.000000 0.168121
EDGE 1 0.499575 -0.246491 0.250596
EDGE 1 0.500425 -0.246491 -0.250596
EDGE 1 0.164902 -1.000000 0.168121
ATOM 2 4 0.499575 0.753509 0.250596
EDGE 2 0.500425 0.753509 -0.250596
EDGE 2 0.500425 0.753509 0.749404
EDGE 2 0.164902 1.000000 0.168121
EDGE 2 0.835098 1.000000 -0.168121

#MMJT_TO_anneal_parms 20 7.823019106 3.029864465 5.760464633 1.190180663 0.164901616 0.168121124 0.499574690 0.753508620 0.250596151 0.055312085 0.500484835 0.222754242 0.296621059 0.993723880 0.333575239 0.297625173 0.993255271 -0.129658706 0.513055756 0.493033817 0.474325832
# Graph Descriptor
# 3
# 2
# 0 0 
# 5
# 0 1 0
# 0 2 1
# 0 19 1
# 1 15 1
# 1 16 1

Viewer

3L_2_894

CIF file

CGD file