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18L_2_5366

Structure Data

Name

18L_2_5366

Type Code

n/a

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

32.504

UC volume (Å³)

184.594

avg. TD₁₀

379

Lattice Parameters

3.158

9.231

6.332

90.000

Topological Data

CS and VS

CS T1	1 4 11 17 25 34 43 51 59 66 74 81 89 96 104 111
VS T1	4.5_{2}.5.5_{2}.5.0
CS T2	1 4 10 18 24 34 38 50 52 66 66 82 80 98 94 114
VS T2	4.4.5.5.5_{2}.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_5366_2D_bgbmin.cif
# energy = 0.495364
#FD = 32.50 T-atoms/1000 Angstroms^3

_cell_length_a           3.1583
_cell_length_b           9.2312
_cell_length_c           6.3315
_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 0.24638 0.34789 0.60962
O O_11_1 0.50000 0.00000 0.43642
O O_11_2 0.49925 0.30512 0.39665
O O_12_1 0.48534 0.36242 0.83970
Si Si2 0.50000 0.50000 0.00000
O O_22_1 0.50000 0.00000 0.88262

_iza_sc_Energy_eV_TO2 = 0.495364

_iza_sc_FrameworkDensity = 32.503911

_iza_sc_avgTD10 = 377.667

loop_
_iza_sc_CoordinationSequence
1 4 11 17 25 34 43 51 59 66 74 81 89 96 104 111 
1 4 10 18 24 34 38 50 52 66 66 82 80 98 94 114

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.5_{2}.5.0
4.4.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246381 0.347891 0.609617
EDGE 1 -0.246381 0.652109 0.609617
EDGE 1 0.746381 0.152109 0.390383
EDGE 1 0.500000 0.500000 1.000000
EDGE 1 -0.253619 0.152109 0.390383
ATOM 2 4 0.500000 0.500000 0.000000
EDGE 2 -0.500000 0.500000 0.000000
EDGE 2 0.246381 0.347891 -0.390383
EDGE 2 1.500000 0.500000 0.000000
EDGE 2 0.753619 0.652109 -0.390383

#MMJT_TO_anneal_parms 15 3.158279906 9.231248905 6.331469902 0.246380921 0.347890968 0.609617206 0.000000403 0.436420993 0.499254595 0.305117004 0.396654772 0.485337971 0.362423576 0.839704695 0.882617294 0.495364463
# Graph Descriptor
# 18
# 2
# 0 4 
# 4
# 0 6 0
# 0 22 0
# 0 1 1
# 1 6 1

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18L_2_5366

CIF file

CGD file