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12L_2_105017

Structure Data

Name

12L_2_105017

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

6.718

UC volume (Å³)

1786.173

avg. TD₁₀

221

Lattice Parameters

4.639

72.952

6.370

90.000

55.940

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_105017_2D_bgbmin.cif
# energy = 0.611946
#FD = 6.72 T-atoms/1000 Angstroms^3

_cell_length_a           4.6395
_cell_length_b           72.9523
_cell_length_c           6.3701
_cell_angle_alpha        90.0000
_cell_angle_beta         55.9400
_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 0.19163 0.09591 0.26435
O O_11_1 0.00000 0.08160 0.50000
O O_11_2 0.50000 0.08650 1.00000
O O_12_1 0.34260 0.11599 0.34419
O O_12_2 0.15835 0.09774 0.73095
Si Si2 0.50000 0.10782 0.50000

_iza_sc_Energy_eV_TO2 = 0.611946

_iza_sc_FrameworkDensity = 6.718234

_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 0.191635 0.095910 0.264351
EDGE 1 -0.191635 0.095910 0.735649
EDGE 1 0.808365 0.095910 -0.264351
EDGE 1 0.500000 0.107822 0.500000
EDGE 1 -0.500000 0.107822 0.500000
ATOM 2 4 0.500000 0.107822 0.500000
EDGE 2 0.191635 0.095910 0.264351
EDGE 2 -0.191635 0.095910 0.735649
EDGE 2 0.808365 0.095910 0.735649
EDGE 2 1.191635 0.095910 0.264351

#MMJT_TO_anneal_parms 16 4.639507001 72.952300811 6.370126826 0.976337584 0.191634694 0.095909512 0.264350535 0.107821780 0.081596626 0.086498402 0.342597433 0.115986803 0.344191446 0.158346698 0.097735439 0.730945931 0.611945503
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 4 0
# 0 6 0
# 0 0 1
# 0 4 1

Viewer

12L_2_105017

CIF file

CGD file