Viewer

12L_2_146738

Structure Data

Name

12L_2_146738

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

2.805

UC volume (Å³)

2852.426

avg. TD₁₀

222

Lattice Parameters

19.246

97.367

11.831

90.000

172.608

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_12L_2_146738_2D_bgbmin.cif
# energy = 0.176510
#FD = 2.80 T-atoms/1000 Angstroms^3

_cell_length_a           19.2463
_cell_length_b           97.3672
_cell_length_c           11.8305
_cell_angle_alpha        90.0000
_cell_angle_beta         172.6077
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.24025 0.50000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.00000 0.23169 0.75000
Si Si2 0.50000 0.24025 1.00000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.176510

_iza_sc_FrameworkDensity = 2.804633

_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 0.500000 0.240254 0.500000
EDGE 1 0.000000 0.259746 -0.500000
EDGE 1 -0.500000 0.240253 -1.000000
EDGE 1 1.000000 0.259746 1.500000
EDGE 1 1.500000 0.240253 2.000000
ATOM 2 4 0.500000 0.240253 1.000000
EDGE 2 0.000000 0.259747 0.000000
EDGE 2 -0.500000 0.240254 -0.500000
EDGE 2 1.000000 0.259747 2.000000
EDGE 2 1.500000 0.240254 2.500000

#MMJT_TO_anneal_parms 9 19.246282749 97.367164262 11.830473793 3.012572349 0.240254185 0.240253467 0.000000000 0.231685742 0.750001686 0.176509616
# Graph Descriptor
# 12
# 2
# 5 6 
# 3
# 0 15 0
# 0 3 1
# 1 16 1

Viewer

12L_2_146738

CIF file

CGD file