Viewer

54L_2_223345

Structure Data

Name

54L_2_223345

Type Code

kgm

Spacegroup

P c c a

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

4.736

UC volume (Å³)

2534.049

avg. TD₁₀

250

Lattice Parameters

5.390

50.863

9.242

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_54L_2_223345_2D_bgbmin.cif
# energy = 0.791598
#FD = 4.74 T-atoms/1000 Angstroms^3

_cell_length_a           5.3904
_cell_length_b           50.8633
_cell_length_c           9.2425
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24246 0.12625 0.00251
O O_11_1 0.49162 0.10883 -0.02698
O O_12_1 0.29647 0.14434 0.14335
O O_12_2 0.30660 0.14532 0.36588
Si Si2 0.50000 0.15762 0.25000

_iza_sc_Energy_eV_TO2 = 0.791598

_iza_sc_FrameworkDensity = 4.735512

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.242458 0.126246 0.002512
EDGE 1 0.742458 0.126246 -0.002512
EDGE 1 0.500000 0.157619 0.250000
EDGE 1 0.000000 0.157619 -0.250000
EDGE 1 -0.257542 0.126246 -0.002512
ATOM 2 4 0.500000 0.157619 0.250000
EDGE 2 0.242458 0.126246 0.002512
EDGE 2 0.742458 0.126246 -0.002512
EDGE 2 0.757542 0.126246 0.497488
EDGE 2 0.257542 0.126246 0.502512

#MMJT_TO_anneal_parms 16 5.390381337 50.863336323 9.242510326 0.242458365 0.126245923 0.002511556 0.157619030 0.491623083 0.108834063 -0.026975185 0.296466266 0.144337752 0.143348078 0.306600444 0.145322353 0.365879921 0.791598283
# Graph Descriptor
# 54
# 2
# 0 4 
# 3
# 0 17 0
# 0 0 1
# 0 19 1

Viewer

54L_2_223345

CIF file

CGD file