Viewer

8L_2_236

Structure Data

Name

8L_2_236

Type Code

n/a

Spacegroup

C m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

10.872

UC volume (Å³)

551.874

avg. TD₁₀

Lattice Parameters

2.779

25.874

8.074

90.000

108.095

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_8L_2_236_1D_bgbmin.cif
# energy = 0.092221
#FD = 10.87 T-atoms/1000 Angstroms^3

_cell_length_a           2.7790
_cell_length_b           25.8744
_cell_length_c           8.0744
_cell_angle_alpha        90.0000
_cell_angle_beta         108.0952
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m'
_symmetry_Int_Tables_number 8

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.05734 0.00000
O O_11_1 0.44877 0.08660 -0.05677
O O_11_2 -0.07749 0.00000 -0.08590
O O_12_1 0.19014 0.05054 0.21072
Si Si2 0.30309 0.00000 0.33591
O O_22_1 -0.09426 0.00000 0.44967

_iza_sc_Energy_eV_TO2 = 0.092221

_iza_sc_FrameworkDensity = 10.871864

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.057335 0.000000
EDGE 1 1.000000 0.057335 0.000000
EDGE 1 0.000000 -0.057335 0.000000
EDGE 1 0.303085 0.000000 0.335914
EDGE 1 -1.000000 0.057335 0.000000
ATOM 2 4 0.303085 0.000000 0.335914
EDGE 2 1.303085 0.000000 0.335914
EDGE 2 0.000000 0.057335 0.000000
EDGE 2 -0.696915 0.000000 0.335914
EDGE 2 0.000000 -0.057335 0.000000

#MMJT_TO_anneal_parms 17 2.779032130 25.874443804 8.074420343 1.886616451 0.057335151 0.303085054 0.335914291 0.448769913 0.086595163 -0.056766636 -0.077487331 -0.085903728 0.190138135 0.050541586 0.210723767 -0.094256543 0.449671152 0.092220901
# Graph Descriptor
# 8
# 2
# 0 1 
# 4
# 0 3 0
# 0 9 0
# 0 0 1
# 1 3 1

Viewer

8L_2_236

CIF file

CGD file