Viewer

12L_2_114182

Structure Data

Name

12L_2_114182

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

8.163

UC volume (Å³)

1469.973

avg. TD₁₀

222

Lattice Parameters

31.778

12.227

16.476

90.000

166.725

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_114182_2D_bgbmin.cif
# energy = 0.441169
#FD = 8.16 T-atoms/1000 Angstroms^3

_cell_length_a           31.7782
_cell_length_b           12.2267
_cell_length_c           16.4755
_cell_angle_alpha        90.0000
_cell_angle_beta         166.7246
_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 0.18320 0.11080 0.29730
O O_11_1 0.00000 0.09722 1.00000
O O_11_2 0.19261 0.00000 0.25483
O O_12_1 0.35332 0.11600 0.67910
O O_12_2 0.11097 0.23365 0.13870
Si Si2 0.50000 0.19404 1.00000

_iza_sc_Energy_eV_TO2 = 0.441169

_iza_sc_FrameworkDensity = 8.163400

_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 0.183200 0.110798 0.297303
EDGE 1 -0.183200 0.110798 -0.297303
EDGE 1 0.183200 -0.110798 0.297303
EDGE 1 0.500000 0.194043 1.000000
EDGE 1 0.000000 0.305957 0.000000
ATOM 2 4 0.500000 0.194043 1.000000
EDGE 2 0.183200 0.110798 0.297303
EDGE 2 0.316800 0.389202 0.702697
EDGE 2 0.816800 0.110798 1.702697
EDGE 2 0.683200 0.389202 1.297303

#MMJT_TO_anneal_parms 17 31.778221914 12.226748074 16.475487911 2.909893675 0.183199673 0.110797846 0.297303178 0.194043326 0.097216742 0.192607605 0.254834869 0.353319845 0.115995527 0.679100940 0.110965610 0.233647774 0.138704552 0.441169418
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 0 1
# 0 16 1

Viewer

12L_2_114182

CIF file

CGD file