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12L_2_117773

Structure Data

Name

12L_2_117773

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

14.931

UC volume (Å³)

803.708

avg. TD₁₀

221

Lattice Parameters

10.598

16.174

11.512

90.000

24.034

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_117773_2D_bgbmin.cif
# energy = 0.768727
#FD = 14.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.5982
_cell_length_b           16.1742
_cell_length_c           11.5122
_cell_angle_alpha        90.0000
_cell_angle_beta         24.0336
_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 0.10790 0.20289 0.50754
O O_11_1 0.00000 0.26857 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.36588 0.14379 0.23264
O O_12_2 0.19006 0.14717 0.20672
Si Si2 0.50000 0.10515 1.00000

_iza_sc_Energy_eV_TO2 = 0.768727

_iza_sc_FrameworkDensity = 14.930818

_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 0.107901 0.202895 0.507543
EDGE 1 -0.107901 0.202895 0.492457
EDGE 1 0.392099 0.297105 0.492457
EDGE 1 0.500000 0.105153 0.000000
EDGE 1 -0.500000 0.105153 1.000000
ATOM 2 4 0.500000 0.105153 1.000000
EDGE 2 0.107901 0.202895 1.507543
EDGE 2 -0.107901 0.202895 1.492457
EDGE 2 0.892099 0.202895 0.492457
EDGE 2 1.107901 0.202895 0.507543

#MMJT_TO_anneal_parms 15 10.598178753 16.174219963 11.512181717 0.419466016 0.107900799 0.202894666 0.507542703 0.105152747 0.268566381 0.365882174 0.143788202 0.232635106 0.190057548 0.147171822 0.206723409 0.768726669
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 16 0
# 0 2 1
# 0 5 1

Viewer

12L_2_117773

CIF file

CGD file