Viewer

12L_2_105594

Structure Data

Name

12L_2_105594

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

2.564

UC volume (Å³)

4680.193

avg. TD₁₀

222

Lattice Parameters

7.560

12.192

52.139

90.000

103.134

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_105594_2D_bgbmin.cif
# energy = 0.440254
#FD = 2.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.5603
_cell_length_b           12.1920
_cell_length_c           52.1388
_cell_angle_alpha        90.0000
_cell_angle_beta         103.1337
_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 0.17683 0.11067 0.52173
O O_11_1 0.00000 0.09767 0.50000
O O_11_2 0.17670 0.00000 0.54090
O O_12_1 0.35252 0.11471 0.50903
O O_12_2 0.10628 0.23480 0.52595
Si Si2 0.50000 0.19327 0.50000

_iza_sc_Energy_eV_TO2 = 0.440254

_iza_sc_FrameworkDensity = 2.563995

_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 0.176833 0.110674 0.521726
EDGE 1 -0.176833 0.110674 0.478274
EDGE 1 0.176833 -0.110674 0.521726
EDGE 1 0.500000 0.193274 0.500000
EDGE 1 0.000000 0.306726 0.500000
ATOM 2 4 0.500000 0.193274 0.500000
EDGE 2 0.176833 0.110674 0.521726
EDGE 2 0.323167 0.389326 0.478274
EDGE 2 0.823167 0.110674 0.478274
EDGE 2 0.676833 0.389326 0.521726

#MMJT_TO_anneal_parms 17 7.560330394 12.191962093 52.138785850 1.800021861 0.176833285 0.110674385 0.521725559 0.193274036 0.097667450 0.176695588 0.540902952 0.352515536 0.114709490 0.509026910 0.106282673 0.234799174 0.525952569 0.440254280
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 4 0
# 0 18 0
# 0 0 1
# 0 16 1

Viewer

12L_2_105594

CIF file

CGD file