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30L_2_5968

Structure Data

Name

30L_2_5968

Type Code

dhb

Spacegroup

P n c 2

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

10.957

UC volume (Å³)

730.142

avg. TD₁₀

246

Lattice Parameters

28.488

5.071

5.054

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_30L_2_5968_2D_bgbmin.cif
# energy = 0.540284
#FD = 10.96 T-atoms/1000 Angstroms^3

_cell_length_a           28.4885
_cell_length_b           5.0707
_cell_length_c           5.0544
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n c 2'
_symmetry_Int_Tables_number 30

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33689 0.11695 0.00000
O O_11_1 0.35913 0.34034 0.20675
O O_12_1 0.32970 -0.16926 0.14862
O O_12_2 0.28481 0.38004 0.37448
Si Si2 0.27905 0.67246 0.22228
O O_22_1 0.25099 0.65079 -0.05881

_iza_sc_Energy_eV_TO2 = 0.540284

_iza_sc_FrameworkDensity = 10.956813

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60 
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.336889 0.116947 0.000000
EDGE 1 0.336889 0.383053 0.500000
EDGE 1 0.279049 -0.327540 0.222277
EDGE 1 0.279049 -0.172460 -0.277723
EDGE 1 0.336889 0.383053 -0.500000
ATOM 2 4 0.279049 0.672460 0.222277
EDGE 2 0.279049 0.827540 0.722277
EDGE 2 0.336889 1.116947 0.000000
EDGE 2 0.336889 0.383053 0.500000
EDGE 2 0.279049 0.827540 -0.277723

#MMJT_TO_anneal_parms 20 28.488511116 5.070725452 5.054356616 0.336888788 0.116947271 0.279048589 0.672459523 0.222276540 0.359131901 0.340343291 0.206750911 0.329697520 -0.169260511 0.148623745 0.284811829 0.380042847 0.374477676 0.250993431 0.650789659 -0.058808999 0.540284388
# Graph Descriptor
# 30
# 2
# 0 0 
# 4
# 0 9 0
# 0 2 1
# 0 10 1
# 1 11 1

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30L_2_5968

CIF file

CGD file