Viewer

12L_2_92538

Structure Data

Name

12L_2_92538

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

14.300

UC volume (Å³)

1118.859

avg. TD₁₀

201

Lattice Parameters

14.686

9.676

9.320

90.000

57.647

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_92538_2D_bgbmin.cif
# energy = 0.594791
#FD = 14.30 T-atoms/1000 Angstroms^3

_cell_length_a           14.6862
_cell_length_b           9.6760
_cell_length_c           9.3204
_cell_angle_alpha        90.0000
_cell_angle_beta         57.6467
_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 0.10920 0.16089 0.47628
O O_11_1 0.00000 0.22540 0.50000
O O_11_2 0.11595 0.00000 0.42386
O O_12_1 0.09817 0.16804 0.67222
O O_12_2 0.28424 0.25810 0.68751
Si Si2 0.21648 0.15037 0.64555
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.27176 0.00000 0.57504

_iza_sc_Energy_eV_TO2 = 0.594791

_iza_sc_FrameworkDensity = 14.300263

_iza_sc_avgTD10 = 200.000

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

loop_
_iza_sc_VertexSymbols
3.4.4.8.0.0
3.4.3.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.109196 0.160889 0.476276
EDGE 1 -0.109196 0.160889 0.523724
EDGE 1 0.109196 -0.160889 0.476276
EDGE 1 0.216478 0.150372 0.645546
EDGE 1 0.283522 0.349628 0.354454
ATOM 2 4 0.216478 0.150372 0.645546
EDGE 2 0.283522 0.349628 0.354454
EDGE 2 0.216478 -0.150372 0.645546
EDGE 2 0.109196 0.160889 0.476276
EDGE 2 0.390804 0.339111 0.523724

#MMJT_TO_anneal_parms 21 14.686249770 9.675950455 9.320432012 1.006123878 0.109196094 0.160889235 0.476276041 0.216478449 0.150371773 0.645546462 0.225404091 0.115947052 0.423861865 0.098171212 0.168042274 0.672222916 0.284243344 0.258100143 0.687513677 0.271762115 0.575038427 0.594791099
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 0 1
# 0 16 1
# 1 16 1
# 1 18 1

Viewer

12L_2_92538

CIF file

CGD file