Viewer

12L_2_107484

Structure Data

Name

12L_2_107484

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

7.114

UC volume (Å³)

1686.835

avg. TD₁₀

222

Lattice Parameters

7.257

13.391

28.387

90.000

142.304

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_107484_2D_bgbmin.cif
# energy = 0.756651
#FD = 7.11 T-atoms/1000 Angstroms^3

_cell_length_a           7.2571
_cell_length_b           13.3909
_cell_length_c           28.3870
_cell_angle_alpha        90.0000
_cell_angle_beta         142.3036
_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 0.49993 0.10635 0.44502
O O_11_1 0.50000 0.08894 0.50000
O O_11_2 0.38257 0.00000 0.39651
O O_12_1 0.29196 0.19379 0.41698
O O_12_2 0.20468 0.16334 0.51644
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.756651

_iza_sc_FrameworkDensity = 7.113906

_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 0.499928 0.106354 0.445020
EDGE 1 0.500072 0.106354 0.554980
EDGE 1 0.499928 -0.106354 0.445020
EDGE 1 0.500000 0.249999 0.500000
EDGE 1 1.000000 0.250001 0.500000
ATOM 2 4 0.500000 0.249999 0.500000
EDGE 2 0.499928 0.106354 0.445020
EDGE 2 -0.000072 0.393646 0.445020
EDGE 2 0.500072 0.106354 0.554980
EDGE 2 1.000072 0.393646 0.554980

#MMJT_TO_anneal_parms 17 7.257124960 13.390855241 28.387044553 2.483666948 0.499927958 0.106353971 0.445020449 0.249998958 0.088937006 0.382574651 0.396511398 0.291958920 0.193791891 0.416975980 0.204675765 0.163335959 0.516444124 0.756651030
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 7 0
# 0 18 0
# 0 0 1
# 0 21 1

Viewer

12L_2_107484

CIF file

CGD file