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12L_2_127561

Structure Data

Name

12L_2_127561

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

8.635

UC volume (Å³)

1389.669

avg. TD₁₀

221

Lattice Parameters

9.108

28.520

5.422

90.000

99.356

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_127561_2D_bgbmin.cif
# energy = 0.965403
#FD = 8.64 T-atoms/1000 Angstroms^3

_cell_length_a           9.1077
_cell_length_b           28.5201
_cell_length_c           5.4221
_cell_angle_alpha        90.0000
_cell_angle_beta         99.3560
_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 0.21431 0.22377 0.74522
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.35936 0.19505 0.88154
O O_12_2 0.04465 0.23196 0.79630
Si Si2 0.50000 0.22992 1.00000

_iza_sc_Energy_eV_TO2 = 0.965403

_iza_sc_FrameworkDensity = 8.635186

_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 0.214312 0.223768 0.745217
EDGE 1 0.285688 0.276232 0.254783
EDGE 1 0.285688 0.276232 1.254783
EDGE 1 0.500000 0.229923 1.000000
EDGE 1 0.000000 0.270077 1.000000
ATOM 2 4 0.500000 0.229923 1.000000
EDGE 2 0.214312 0.223768 0.745217
EDGE 2 0.285688 0.276232 1.254783
EDGE 2 0.785688 0.223768 1.254783
EDGE 2 0.714312 0.276232 0.745217

#MMJT_TO_anneal_parms 14 9.107735736 28.520123010 5.422052548 1.734088640 0.214311567 0.223768456 0.745216945 0.229922749 0.359361771 0.195048048 0.881541802 0.044646341 0.231961300 0.796301056 0.965403251
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 17 0
# 0 0 1
# 0 17 1

Viewer

12L_2_127561

CIF file

CGD file