Viewer

65L_2_111

Structure Data

Name

65L_2_111

Type Code

cqd

Spacegroup

C m m m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

12.366

UC volume (Å³)

2587.847

avg. TD₁₀

201

Lattice Parameters

9.815

13.993

18.842

90.000

Topological Data

CS and VS

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

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_65L_2_111_2D_bgbmin.cif
# energy = 0.695268
#FD = 12.37 T-atoms/1000 Angstroms^3

_cell_length_a           9.8152
_cell_length_b           13.9932
_cell_length_c           18.8418
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14033 0.27490 0.19115
O O_11_1 0.25000 0.25000 0.12974
O O_11_2 0.00000 0.32165 0.16094
O O_12_1 0.12278 0.16117 0.19668
O O_12_2 0.20142 0.33456 0.26490
Si Si2 0.14489 0.11450 0.26592
O O_22_1 0.15481 0.00000 0.25588
O O_22_2 0.00000 0.14776 0.30888

_iza_sc_Energy_eV_TO2 = 0.695268

_iza_sc_FrameworkDensity = 12.365537

_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 0.140330 0.274896 0.191155
EDGE 1 0.359670 0.225104 0.191155
EDGE 1 -0.140330 0.274896 0.191155
EDGE 1 0.144892 0.114502 0.265921
EDGE 1 0.355108 0.385498 0.265921
ATOM 2 4 0.144892 0.114502 0.265921
EDGE 2 0.144892 -0.114502 0.265921
EDGE 2 -0.144892 0.114502 0.265921
EDGE 2 0.140330 0.274896 0.191155
EDGE 2 0.359670 0.225104 0.191155

#MMJT_TO_anneal_parms 22 9.815177042 13.993177249 18.841806447 0.140330443 0.274895969 0.191154857 0.144892385 0.114502219 0.265920729 0.129739677 0.321647413 0.160939872 0.122775447 0.161168655 0.196682812 0.201424439 0.334556930 0.264897364 0.154814791 0.255883317 0.147759899 0.308879313 0.695267531
# Graph Descriptor
# 65
# 2
# 0 0 
# 6
# 0 3 0
# 0 24 0
# 0 0 1
# 0 3 1
# 1 22 1
# 1 24 1

Viewer

65L_2_111

CIF file

CGD file