Viewer

12L_2_104120

Structure Data

Name

12L_2_104120

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

10.658

UC volume (Å³)

1125.886

avg. TD₁₀

221

Lattice Parameters

22.674

22.077

6.871

90.000

160.892

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_104120_2D_bgbmin.cif
# energy = 0.967431
#FD = 10.66 T-atoms/1000 Angstroms^3

_cell_length_a           22.6736
_cell_length_b           22.0770
_cell_length_c           6.8711
_cell_angle_alpha        90.0000
_cell_angle_beta         160.8922
_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 0.13162 0.22240 0.29100
O O_11_1 0.00000 0.26916 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.32498 0.20617 0.99567
O O_12_2 0.04011 0.20174 0.80414
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.967431

_iza_sc_FrameworkDensity = 10.658196

_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 0.131619 0.222401 0.290998
EDGE 1 -0.131619 0.222401 -0.290998
EDGE 1 0.368381 0.277599 0.709002
EDGE 1 0.500000 0.249999 1.500000
EDGE 1 0.000000 0.250001 -0.500000
ATOM 2 4 0.500000 0.249999 0.500000
EDGE 2 0.131619 0.222401 -0.709002
EDGE 2 0.368381 0.277599 -0.290998
EDGE 2 0.868381 0.222401 1.709002
EDGE 2 0.631619 0.277599 1.290998

#MMJT_TO_anneal_parms 15 22.673578844 22.076994389 6.871138330 2.808097777 0.131618951 0.222400538 0.290998316 0.249999348 0.269164145 0.324984831 0.206167779 0.995670977 0.040113761 0.201742872 0.804142130 0.967431036
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 16 0
# 0 1 1
# 0 15 1

Viewer

12L_2_104120

CIF file

CGD file