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18L_2_368

Structure Data

Name

18L_2_368

Type Code

sql

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

33.333

UC volume (Å³)

239.999

avg. TD₁₀

222

Lattice Parameters

9.610

8.698

2.871

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_18L_2_368_2D_bgbmin.cif
# energy = 0.579228
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.6104
_cell_length_b           8.6980
_cell_length_c           2.8711
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00287 0.31163 0.99547
O O_11_1 -0.05969 0.36903 1.49507
O O_12_1 0.44020 0.36803 -0.00087
O O_12_2 0.32859 -0.12594 0.00206
Si Si2 0.19006 0.00000 0.00178
O O_22_1 0.17625 0.09217 -0.49786

_iza_sc_Energy_eV_TO2 = 0.579228

_iza_sc_FrameworkDensity = 33.332948

_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 0.002867 0.311635 0.995474
EDGE 1 0.002867 0.311635 1.995474
EDGE 1 -0.190058 -0.000000 1.001784
EDGE 1 0.309942 0.500000 0.998216
EDGE 1 0.002867 0.311635 -0.004526
ATOM 2 4 0.190058 0.000000 0.001784
EDGE 2 0.190058 0.000000 1.001784
EDGE 2 -0.002867 -0.311635 -0.004526
EDGE 2 0.497133 -0.188365 0.004526
EDGE 2 0.190058 0.000000 -0.998216

#MMJT_TO_anneal_parms 21 9.610362798 8.698034106 2.871146605 0.002867158 0.311634769 0.995474042 0.190057938 0.000000425 0.001784173 -0.059692155 0.369030897 1.495065474 0.440196109 0.368033316 -0.000868155 0.328594128 -0.125943979 0.002062424 0.176252053 0.092169414 -0.497859449 0.579227764
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 1 0
# 0 4 1
# 0 16 1
# 1 1 1

Viewer

18L_2_368

CIF file

CGD file