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18L_2_5610

Structure Data

Name

18L_2_5610

Type Code

kgm

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

13.453

UC volume (Å³)

446.005

avg. TD₁₀

250

Lattice Parameters

9.250

4.604

10.474

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_5610_2D_bgbmin.cif
# energy = 0.991174
#FD = 13.45 T-atoms/1000 Angstroms^3

_cell_length_a           9.2496
_cell_length_b           4.6038
_cell_length_c           10.4737
_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 0.22159 0.50000 0.44481
O O_11_1 0.24913 0.15500 0.41883
O O_12_1 0.38012 0.62103 0.41011
O O_12_2 0.42175 0.22623 0.59561
Si Si2 0.50000 0.50000 0.51337

_iza_sc_Energy_eV_TO2 = 0.991174

_iza_sc_FrameworkDensity = 13.452547

_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 0.221590 0.499998 0.444806
EDGE 1 0.278410 0.999998 0.555194
EDGE 1 0.500000 0.500000 0.513369
EDGE 1 0.000000 1.000000 0.486631
EDGE 1 0.278410 -0.000002 0.555194
ATOM 2 4 0.500000 0.500000 0.513369
EDGE 2 0.221590 0.499998 0.444806
EDGE 2 0.278410 -0.000002 0.555194
EDGE 2 0.778410 0.500002 0.444806
EDGE 2 0.721590 1.000002 0.555194

#MMJT_TO_anneal_parms 16 9.249627527 4.603847406 10.473734588 0.221589746 0.499998314 0.444805622 0.513368823 0.249130848 0.155001607 0.418833601 0.380123922 0.621032033 0.410109255 0.421752162 0.226228930 0.595611783 0.991173540
# Graph Descriptor
# 18
# 2
# 0 4 
# 3
# 0 16 0
# 0 0 1
# 0 16 1

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18L_2_5610

CIF file

CGD file