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5L_2_22369

Structure Data

Name

5L_2_22369

Type Code

sql

Spacegroup

C 2

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

31.974

UC volume (Å³)

187.650

avg. TD₁₀

222

Lattice Parameters

21.375

3.968

5.787

90.000

157.522

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_5L_2_22369_2D_bgbmin.cif
# energy = 0.609705
#FD = 31.97 T-atoms/1000 Angstroms^3

_cell_length_a           21.3748
_cell_length_b           3.9682
_cell_length_c           5.7865
_cell_angle_alpha        90.0000
_cell_angle_beta         157.5220
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20733 0.00000 0.00000
O O_11_1 0.33767 0.29169 0.39672
O O_12_1 0.04706 0.25356 -0.54275
O O_12_2 0.33508 0.25908 0.91639
Si Si2 0.50000 0.01936 0.50000

_iza_sc_Energy_eV_TO2 = 0.609705

_iza_sc_FrameworkDensity = 31.974027

_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 0.207334 0.000000 0.000003
EDGE 1 0.292666 0.500000 -0.000003
EDGE 1 0.000000 0.519356 -0.500000
EDGE 1 0.000000 -0.480644 -0.500000
EDGE 1 0.292666 -0.500000 -0.000003
ATOM 2 4 0.500000 0.019356 0.500000
EDGE 2 0.707334 -0.500000 1.000003
EDGE 2 0.707334 0.500000 1.000003
EDGE 2 0.292666 -0.500000 -0.000003
EDGE 2 0.292666 0.500000 -0.000003

#MMJT_TO_anneal_parms 16 21.374769402 3.968247514 5.786506265 2.749277131 0.207333518 0.000002543 0.019355915 0.337668612 0.291690295 0.396716961 0.047059458 0.253560959 -0.542749747 0.335076887 0.259080499 0.916386735 0.609704605
# Graph Descriptor
# 5
# 2
# 0 5 
# 3
# 0 21 0
# 0 11 1
# 0 14 1

Viewer

5L_2_22369

CIF file

CGD file