Viewer

12L_2_121152

Structure Data

Name

12L_2_121152

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

17.339

UC volume (Å³)

692.093

avg. TD₁₀

222

Lattice Parameters

7.563

12.257

10.628

90.000

44.630

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	3.6.4.4.0.0

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_121152_2D_bgbmin.cif
# energy = 0.444546
#FD = 17.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.5627
_cell_length_b           12.2568
_cell_length_c           10.6279
_cell_angle_alpha        90.0000
_cell_angle_beta         44.6301
_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 0.00423 0.11068 0.85268
O O_11_1 0.00000 0.09722 1.00000
O O_11_2 0.16253 0.00000 0.72293
O O_12_1 0.27824 0.11618 0.06024
O O_12_2 0.11215 0.23376 0.82319
Si Si2 0.50000 0.19464 1.00000

_iza_sc_Energy_eV_TO2 = 0.444546

_iza_sc_FrameworkDensity = 17.338759

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.004225 0.110678 0.852683
EDGE 1 -0.004225 0.110678 1.147317
EDGE 1 0.004225 -0.110678 0.852683
EDGE 1 -0.500000 0.194645 1.000000
EDGE 1 0.000000 0.305355 1.000000
ATOM 2 4 0.500000 0.194645 1.000000
EDGE 2 -0.004225 0.110678 1.147317
EDGE 2 0.495775 0.389322 1.147317
EDGE 2 1.004225 0.110678 0.852683
EDGE 2 0.504225 0.389322 0.852683

#MMJT_TO_anneal_parms 17 7.562682387 12.256837746 10.627853724 0.778942968 0.004225173 0.110677716 0.852682967 0.194644895 0.097216690 0.162533926 0.722929815 0.278244035 0.116183463 0.060239862 0.112153663 0.233760763 0.823188315 0.444546207
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 5 0
# 0 18 0
# 0 5 1
# 0 17 1

Viewer

12L_2_121152

CIF file

CGD file