Viewer

12L_2_117584

Structure Data

Name

12L_2_117584

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

7.270

UC volume (Å³)

1650.725

avg. TD₁₀

221

Lattice Parameters

23.025

32.119

7.010

90.000

18.567

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_117584_2D_bgbmin.cif
# energy = 0.939682
#FD = 7.27 T-atoms/1000 Angstroms^3

_cell_length_a           23.0247
_cell_length_b           32.1187
_cell_length_c           7.0104
_cell_angle_alpha        90.0000
_cell_angle_beta         18.5665
_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 0.12603 0.23224 0.23179
O O_11_1 0.00000 0.26463 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.32121 0.21921 0.52882
O O_12_2 0.02152 0.21799 0.75025
Si Si2 0.50000 0.24998 1.00000

_iza_sc_Energy_eV_TO2 = 0.939682

_iza_sc_FrameworkDensity = 7.269531

_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 0.126028 0.232238 0.231785
EDGE 1 -0.126028 0.232238 0.768215
EDGE 1 0.373972 0.267762 -0.231785
EDGE 1 0.500000 0.249981 -1.000000
EDGE 1 0.000000 0.250019 1.000000
ATOM 2 4 0.500000 0.249981 1.000000
EDGE 2 0.873972 0.232238 -0.231785
EDGE 2 0.373972 0.267762 1.768215
EDGE 2 0.126028 0.232238 2.231785
EDGE 2 0.626028 0.267762 0.231785

#MMJT_TO_anneal_parms 15 23.024722230 32.118697420 7.010411143 0.324045806 0.126028373 0.232238439 0.231785417 0.249980762 0.264626042 0.321210467 0.219209109 0.528822942 0.021520195 0.217985077 0.750248572 0.939681538
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 15 0
# 0 6 1
# 0 17 1

Viewer

12L_2_117584

CIF file

CGD file