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18L_2_305

Structure Data

Name

18L_2_305

Type Code

sql

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

33.333

UC volume (Å³)

240.006

avg. TD₁₀

222

Lattice Parameters

9.626

8.709

2.863

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_305_2D_bgbmin.cif
# energy = 0.579270
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.6258
_cell_length_b           8.7086
_cell_length_c           2.8631
_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 0.00372 0.31159 0.99806
O O_11_1 -0.05938 0.36908 1.49786
O O_12_1 0.44059 0.36787 0.00094
O O_12_2 0.32766 -0.12582 -0.00176
Si Si2 0.18961 0.00000 0.99861
O O_22_1 0.17633 0.09236 0.49846

_iza_sc_Energy_eV_TO2 = 0.579270

_iza_sc_FrameworkDensity = 33.332953

_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 0.003720 0.311585 0.998056
EDGE 1 0.003720 0.311585 1.998056
EDGE 1 -0.189611 -0.000001 0.998609
EDGE 1 0.310389 0.500001 1.001391
EDGE 1 0.003720 0.311585 -0.001944
ATOM 2 4 0.189611 0.000001 0.998609
EDGE 2 0.189611 0.000001 1.998609
EDGE 2 -0.003720 -0.311585 0.998056
EDGE 2 0.496280 -0.188415 1.001944
EDGE 2 0.189611 0.000001 -0.001391

#MMJT_TO_anneal_parms 21 9.625802520 8.708550208 2.863079415 0.003720135 0.311585186 0.998055640 0.189611301 0.000001472 0.998609365 -0.059376173 0.369077827 1.497862158 0.440594227 0.367871538 0.000944437 0.327659150 -0.125815583 -0.001755122 0.176333469 0.092357131 0.498455757 0.579269800
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 1 0
# 0 3 1
# 0 17 1
# 1 1 1

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18L_2_305

CIF file

CGD file