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18L_2_5611

Structure Data

Name

18L_2_5611

Type Code

kgm

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

26.977

UC volume (Å³)

222.411

avg. TD₁₀

250

Lattice Parameters

9.457

4.748

4.953

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_18L_2_5611_2D_bgbmin.cif
# energy = 0.650510
#FD = 26.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.4575
_cell_length_b           4.7483
_cell_length_c           4.9527
_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 0.24121 0.37048 0.37221
O O_11_1 0.26486 0.21463 0.65560
O O_12_1 0.40187 0.30583 0.29162
O O_12_2 0.09497 0.20096 0.29623
Si Si2 0.50000 0.50000 0.49965

_iza_sc_Energy_eV_TO2 = 0.650510

_iza_sc_FrameworkDensity = 26.977453

_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 0.241212 0.370479 0.372210
EDGE 1 0.258788 0.870479 0.627790
EDGE 1 0.500000 0.500000 0.499652
EDGE 1 0.000000 0.000000 0.500348
EDGE 1 0.258788 -0.129521 0.627790
ATOM 2 4 0.500000 0.500000 0.499652
EDGE 2 0.241212 0.370479 0.372210
EDGE 2 0.258788 0.870479 0.627790
EDGE 2 0.758788 0.629521 0.372210
EDGE 2 0.741212 0.129521 0.627790

#MMJT_TO_anneal_parms 16 9.457499381 4.748268850 4.952661831 0.241211592 0.370479252 0.372210241 0.499651909 0.264857954 0.214632176 0.655603330 0.401870243 0.305832898 0.291623210 0.094970801 0.200956397 0.296227922 0.650510344
# Graph Descriptor
# 18
# 2
# 0 4 
# 3
# 0 16 0
# 0 0 1
# 0 19 1

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18L_2_5611

CIF file

CGD file