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18L_2_297

Structure Data

Name

18L_2_297

Type Code

sql

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

33.332

UC volume (Å³)

240.012

avg. TD₁₀

222

Lattice Parameters

9.599

8.686

2.879

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_297_2D_bgbmin.cif
# energy = 0.584149
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.5989
_cell_length_b           8.6859
_cell_length_c           2.8787
_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 0.00061 0.18806 0.02200
O O_11_1 0.06215 0.13003 0.52380
O O_12_1 0.33149 0.37413 0.98882
O O_12_2 0.43792 -0.13194 -0.00311
Si Si2 0.30777 0.00000 0.00534
O O_22_1 0.32521 0.09145 -0.49488

_iza_sc_Energy_eV_TO2 = 0.584149

_iza_sc_FrameworkDensity = 33.332041

_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 0.000615 0.188065 0.021996
EDGE 1 0.000615 0.188065 1.021996
EDGE 1 -0.307767 -0.000001 0.005340
EDGE 1 0.192233 0.500001 -0.005340
EDGE 1 0.000615 0.188065 -0.978004
ATOM 2 4 0.307767 0.000001 0.005340
EDGE 2 0.307767 0.000001 1.005340
EDGE 2 -0.000615 -0.188065 0.021996
EDGE 2 0.499385 -0.311935 -0.021996
EDGE 2 0.307767 0.000001 -0.994660

#MMJT_TO_anneal_parms 21 9.598891841 8.685920429 2.878665064 0.000614503 0.188064687 0.021995609 0.307767479 0.000000937 0.005340271 0.062146938 0.130025772 0.523797430 0.331486052 0.374129990 0.988822207 0.437915460 -0.131939162 -0.003110105 0.325211075 0.091447758 -0.494883375 0.584149145
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 1 0
# 0 3 1
# 0 15 1
# 1 1 1

Viewer

18L_2_297

CIF file

CGD file