Viewer

99L_2_50

Structure Data

Name

99L_2_50

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

16.158

UC volume (Å³)

495.111

avg. TD₁₀

137

Lattice Parameters

13.325

2.788

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_99L_2_50_1D_bgbmin.cif
# energy = 0.112643
#FD = 16.16 T-atoms/1000 Angstroms^3

_cell_length_a           13.3252
_cell_length_b           13.3252
_cell_length_c           2.7884
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 m m'
_symmetry_Int_Tables_number 99

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.30707 0.00000
O O_11_1 0.00000 0.37231 0.50000
O O_12_1 0.09722 0.23470 0.00015
Si Si2 0.21714 0.21714 0.00037
O O_22_1 0.26328 0.26328 0.50043

_iza_sc_Energy_eV_TO2 = 0.112643

_iza_sc_FrameworkDensity = 16.157740

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.307068 0.000000
EDGE 1 0.000000 0.307068 1.000000
EDGE 1 0.217137 0.217137 0.000374
EDGE 1 0.000000 0.307068 -1.000000
EDGE 1 -0.217137 0.217137 0.000374
ATOM 2 4 0.217137 0.217137 0.000374
EDGE 2 0.217137 0.217137 1.000374
EDGE 2 0.000000 0.307068 0.000000
EDGE 2 0.217137 0.217137 -0.999626
EDGE 2 0.307068 0.000000 0.000000

#MMJT_TO_anneal_parms 12 13.325207208 2.788440872 0.307067835 0.217137127 0.000373785 0.372305697 0.499999519 0.097222281 0.234698398 0.000152659 0.263278918 0.500433200 0.112643392
# Graph Descriptor
# 99
# 2
# 5 6 
# 3
# 0 1 0
# 0 0 1
# 1 1 1

Viewer

99L_2_50

CIF file

CGD file