Viewer

12L_2_91788

Structure Data

Name

12L_2_91788

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

5.326

UC volume (Å³)

3004.141

avg. TD₁₀

201

Lattice Parameters

8.767

15.042

22.800

90.000

92.408

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T1	3.4.3.8.0.0
CS T2	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T2	3.4.4.8.0.0

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_91788_2D_bgbmin.cif
# energy = 0.810010
#FD = 5.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7670
_cell_length_b           15.0423
_cell_length_c           22.8002
_cell_angle_alpha        90.0000
_cell_angle_beta         92.4076
_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 0.13289 0.25000 0.45268
O O_11_1 0.00000 0.25699 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.19678 0.15273 0.43494
O O_12_2 0.27226 0.15513 0.55662
Si Si2 0.18550 0.09890 0.49905
O O_22_1 0.00000 0.08663 0.50000
O O_22_2 0.26092 0.00000 0.49428

_iza_sc_Energy_eV_TO2 = 0.810010

_iza_sc_FrameworkDensity = 5.325943

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.132892 0.249999 0.452681
EDGE 1 -0.132892 0.249999 0.547319
EDGE 1 0.367108 0.250001 0.547319
EDGE 1 0.185496 0.098899 0.499045
EDGE 1 0.314504 0.401101 0.500955
ATOM 2 4 0.185496 0.098899 0.499045
EDGE 2 -0.185496 0.098899 0.500955
EDGE 2 0.185496 -0.098899 0.499045
EDGE 2 0.132892 0.249999 0.452681
EDGE 2 0.367108 0.250001 0.547319

#MMJT_TO_anneal_parms 20 8.767032164 15.042339638 22.800217421 1.612816485 0.132891950 0.249999255 0.452681395 0.185496317 0.098899396 0.499045357 0.256991630 0.196781995 0.152734235 0.434944535 0.272262000 0.155132701 0.556620474 0.086626216 0.260918801 0.494281957 0.810010350
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 16 0
# 0 0 1
# 0 16 1
# 1 4 1
# 1 18 1

Viewer

12L_2_91788

CIF file

CGD file