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12L_2_127572

Structure Data

Name

12L_2_127572

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

10.093

UC volume (Å³)

1188.990

avg. TD₁₀

221

Lattice Parameters

24.791

23.392

5.463

90.000

157.958

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_127572_2D_bgbmin.cif
# energy = 0.990024
#FD = 10.09 T-atoms/1000 Angstroms^3

_cell_length_a           24.7913
_cell_length_b           23.3920
_cell_length_c           5.4632
_cell_angle_alpha        90.0000
_cell_angle_beta         157.9579
_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 0.22302 0.21739 0.64028
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.37148 0.18858 0.36126
O O_12_2 0.05720 0.22192 0.03637
Si Si2 0.50000 0.23160 1.00000

_iza_sc_Energy_eV_TO2 = 0.990024

_iza_sc_FrameworkDensity = 10.092629

_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 0.223017 0.217394 0.640284
EDGE 1 0.276983 0.282606 0.359716
EDGE 1 0.276983 0.282606 1.359716
EDGE 1 0.500000 0.231603 2.000000
EDGE 1 0.000000 0.268397 0.000000
ATOM 2 4 0.500000 0.231603 1.000000
EDGE 2 0.223017 0.217394 -0.359716
EDGE 2 0.276983 0.282606 0.359716
EDGE 2 0.776983 0.217394 2.359716
EDGE 2 0.723017 0.282606 1.640284

#MMJT_TO_anneal_parms 14 24.791310938 23.392037820 5.463172006 2.756885332 0.223017093 0.217393623 0.640284007 0.231603274 0.371477466 0.188579891 0.361263315 0.057198377 0.221923880 0.036366583 0.990023762
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 17 0
# 0 1 1
# 0 16 1

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12L_2_127572

CIF file

CGD file