Viewer

12L_2_114215

Structure Data

Name

12L_2_114215

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

18.480

UC volume (Å³)

649.349

avg. TD₁₀

222

Lattice Parameters

19.420

12.175

12.578

90.000

167.388

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_114215_2D_bgbmin.cif
# energy = 0.452637
#FD = 18.48 T-atoms/1000 Angstroms^3

_cell_length_a           19.4197
_cell_length_b           12.1750
_cell_length_c           12.5781
_cell_angle_alpha        90.0000
_cell_angle_beta         167.3879
_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 0.07950 0.11058 0.00014
O O_11_1 0.00000 0.09784 1.00000
O O_11_2 0.30511 0.00000 0.31363
O O_12_1 0.23813 0.11348 0.54935
O O_12_2 0.18152 0.23675 0.18012
Si Si2 0.50000 0.19108 1.00000

_iza_sc_Energy_eV_TO2 = 0.452637

_iza_sc_FrameworkDensity = 18.480088

_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 0.079503 0.110582 0.000138
EDGE 1 -0.079503 0.110582 -0.000138
EDGE 1 0.079503 -0.110582 0.000138
EDGE 1 -0.500000 0.191085 -1.000000
EDGE 1 0.000000 0.308915 0.000000
ATOM 2 4 0.500000 0.191085 1.000000
EDGE 2 -0.079503 0.110582 -0.000138
EDGE 2 0.420497 0.389418 0.999862
EDGE 2 1.079503 0.110582 2.000138
EDGE 2 0.579503 0.389418 1.000138

#MMJT_TO_anneal_parms 17 19.419653520 12.175001691 12.578130283 2.921470628 0.079502657 0.110581924 0.000137913 0.191084979 0.097840553 0.305107500 0.313626591 0.238126520 0.113484577 0.549347990 0.181515984 0.236752324 0.180119723 0.452637099
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 3 1
# 0 16 1

Viewer

12L_2_114215

CIF file

CGD file