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99L_2_35

Structure Data

Name

99L_2_35

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

14.441

UC volume (Å³)

830.982

avg. TD₁₀

181

Lattice Parameters

17.296

2.778

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.4.12.0

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_35_1D_bgbmin.cif
# energy = 0.093499
#FD = 14.44 T-atoms/1000 Angstroms^3

_cell_length_a           17.2963
_cell_length_b           17.2963
_cell_length_c           2.7777
_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 0.16884 0.28922 0.00000
O O_11_1 0.19740 0.33098 0.50001
O O_11_2 0.20106 0.20106 -0.00012
O O_12_1 0.07553 0.28746 0.00039
Si Si2 0.00000 0.23219 0.00071
O O_22_1 0.00000 0.18166 -0.49921

_iza_sc_Energy_eV_TO2 = 0.093499

_iza_sc_FrameworkDensity = 14.440860

_iza_sc_avgTD10 = 180.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0
4.4.4.4.12.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.168845 0.289219 0.000000
EDGE 1 0.168845 0.289219 1.000000
EDGE 1 0.289219 0.168845 0.000000
EDGE 1 0.000000 0.232193 0.000709
EDGE 1 0.168845 0.289219 -1.000000
ATOM 2 4 0.000000 0.232193 0.000709
EDGE 2 0.000000 0.232193 1.000709
EDGE 2 0.168845 0.289219 0.000000
EDGE 2 0.000000 0.232193 -0.999291
EDGE 2 -0.168845 0.289219 0.000000

#MMJT_TO_anneal_parms 16 17.296305439 2.777675429 0.168844650 0.289218841 0.232192870 0.000708729 0.197399911 0.330982902 0.500006923 0.201055799 -0.000120828 0.075533996 0.287457803 0.000394877 0.181664968 -0.499208348 0.093498674
# Graph Descriptor
# 99
# 2
# 0 5 
# 4
# 0 1 0
# 0 42 0
# 0 0 1
# 1 1 1

Viewer

99L_2_35

CIF file

CGD file