Viewer

11L_2_9802

Structure Data

Name

11L_2_9802

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

32.144

UC volume (Å³)

248.880

avg. TD₁₀

222

Lattice Parameters

4.050

21.807

2.818

90.000

90.009

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_11L_2_9802_2D_bgbmin.cif
# energy = 0.429081
#FD = 32.14 T-atoms/1000 Angstroms^3

_cell_length_a           4.0503
_cell_length_b           21.8068
_cell_length_c           2.8178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0087
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42381 0.07208 0.99481
O O_11_1 0.22098 0.07240 1.49429
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 -0.27012 0.12507 0.99352
Si Si2 0.00000 0.18484 0.99243
O O_22_1 0.20936 0.18887 0.49227
O O_22_2 -0.20475 0.25000 0.99225

_iza_sc_Energy_eV_TO2 = 0.429081

_iza_sc_FrameworkDensity = 32.143952

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.423809 0.072077 0.994808
EDGE 1 0.423809 0.072077 1.994808
EDGE 1 0.576191 -0.072077 1.005192
EDGE 1 1.000000 0.184838 0.992428
EDGE 1 0.423809 0.072077 -0.005192
ATOM 2 4 0.000000 0.184838 0.992428
EDGE 2 0.000000 0.184838 1.992428
EDGE 2 0.000000 0.315162 0.992428
EDGE 2 -0.576191 0.072077 0.994808
EDGE 2 0.000000 0.184838 -0.007572

#MMJT_TO_anneal_parms 21 4.050329612 21.806787137 2.817790323 1.570947937 0.423809183 0.072077110 0.994808047 0.000000004 0.184838481 0.992427673 0.220979207 0.072396331 1.494286970 -0.270124531 0.125069708 0.993519150 0.209358186 0.188868688 0.492268231 -0.204754304 0.992253827 0.429080561
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 0
# 0 3 1
# 1 1 1
# 1 18 1

Viewer

11L_2_9802

CIF file

CGD file