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12L_2_124673

Structure Data

Name

12L_2_124673

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

20.206

UC volume (Å³)

593.867

avg. TD₁₀

221

Lattice Parameters

9.448

11.899

6.684

90.000

127.784

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_124673_2D_bgbmin.cif
# energy = 0.932383
#FD = 20.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.4476
_cell_length_b           11.8985
_cell_length_c           6.6845
_cell_angle_alpha        90.0000
_cell_angle_beta         127.7840
_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 0.36315 0.20072 0.26871
O O_11_1 0.50000 0.28744 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.45618 0.14102 0.15574
O O_12_2 0.16546 0.19077 0.19940
Si Si2 0.50000 0.22290 1.00000

_iza_sc_Energy_eV_TO2 = 0.932383

_iza_sc_FrameworkDensity = 20.206410

_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 0.363153 0.200720 0.268707
EDGE 1 0.636847 0.200720 0.731293
EDGE 1 0.136847 0.299280 -0.268707
EDGE 1 0.500000 0.222904 0.000000
EDGE 1 0.000000 0.277096 0.000000
ATOM 2 4 0.500000 0.222904 1.000000
EDGE 2 0.363153 0.200720 1.268707
EDGE 2 0.136847 0.299280 0.731293
EDGE 2 0.636847 0.200720 0.731293
EDGE 2 0.863153 0.299280 1.268707

#MMJT_TO_anneal_parms 15 9.447628890 11.898549835 6.684499198 2.230251506 0.363152901 0.200719689 0.268706815 0.222903892 0.287443091 0.456182083 0.141018395 0.155740034 0.165455145 0.190765035 0.199399768 0.932383345
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 7 0
# 0 15 0
# 0 2 1
# 0 16 1

Viewer

12L_2_124673

CIF file

CGD file