Viewer

18L_2_2165

Structure Data

Name

18L_2_2165

Type Code

cqb

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

13.224

UC volume (Å³)

604.970

avg. TD₁₀

235

Lattice Parameters

8.257

6.983

10.492

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T2	3.5.5.5.0.0

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_18L_2_2165_2D_bgbmin.cif
# energy = 0.716609
#FD = 13.22 T-atoms/1000 Angstroms^3

_cell_length_a           8.2571
_cell_length_b           6.9833
_cell_length_c           10.4917
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15700 0.00000 1.00000
O O_11_1 0.50000 0.50000 0.09970
O O_12_1 0.15267 0.13752 1.13281
O O_12_2 0.61386 0.70652 -0.06228
O O_12_3 0.34151 -0.06698 0.97421
Si Si2 0.04014 0.32383 0.11923
O O_22_1 0.50000 0.00000 0.77543

_iza_sc_Energy_eV_TO2 = 0.716609

_iza_sc_FrameworkDensity = 13.223777

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64 
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.157004 0.000000 0.999998
EDGE 1 -0.157004 -0.000000 0.999998
EDGE 1 0.040136 0.323834 1.119232
EDGE 1 -0.040136 -0.323834 1.119232
EDGE 1 0.459864 -0.176166 0.880768
ATOM 2 4 0.040136 0.323834 0.119232
EDGE 2 -0.040136 0.676166 0.119232
EDGE 2 0.157004 0.000000 -0.000002
EDGE 2 -0.157004 -0.000000 -0.000002
EDGE 2 0.342996 0.500000 0.000002

#MMJT_TO_anneal_parms 20 8.257050446 6.983344746 10.491704428 0.157004473 0.000000235 0.999997855 0.040135633 0.323833648 0.119231970 0.099696451 0.152674858 0.137516022 1.132808954 0.613857457 0.706520280 -0.062279887 0.341509784 -0.066983055 0.974206785 0.775426517 0.716608945
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 1 1
# 0 4 1
# 0 19 1
# 1 6 1

Viewer

18L_2_2165

CIF file

CGD file