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12L_2_127127

Structure Data

Name

12L_2_127127

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

12.715

UC volume (Å³)

943.731

avg. TD₁₀

221

Lattice Parameters

39.189

10.636

9.379

90.000

166.031

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	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	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_12L_2_127127_2D_bgbmin.cif
# energy = 0.950775
#FD = 12.72 T-atoms/1000 Angstroms^3

_cell_length_a           39.1892
_cell_length_b           10.6360
_cell_length_c           9.3794
_cell_angle_alpha        90.0000
_cell_angle_beta         166.0311
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26542 0.11705 0.12441
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.28098 0.00000 0.07607
O O_12_1 0.41666 0.16647 0.78532
O O_12_2 0.10431 0.15631 0.51693
Si Si2 0.50000 0.24997 1.00000

_iza_sc_Energy_eV_TO2 = 0.950775

_iza_sc_FrameworkDensity = 12.715442

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.265423 0.117054 0.124405
EDGE 1 0.234577 0.382946 -0.124405
EDGE 1 0.265423 -0.117054 0.124405
EDGE 1 0.500000 0.249968 1.000000
EDGE 1 0.000000 0.250032 -1.000000
ATOM 2 4 0.500000 0.249968 1.000000
EDGE 2 0.265423 0.117054 0.124405
EDGE 2 0.234577 0.382946 -0.124405
EDGE 2 0.734577 0.117054 1.875595
EDGE 2 0.765423 0.382946 2.124405

#MMJT_TO_anneal_parms 16 39.189210846 10.636035566 9.379397029 2.897789384 0.265423342 0.117054284 0.124405397 0.249968125 0.280983055 0.076070278 0.416657055 0.166473969 0.785315671 0.104311073 0.156308092 0.516930458 0.950774500
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 15 0
# 0 18 0
# 0 0 1
# 0 15 1

Viewer

12L_2_127127

CIF file

CGD file