Viewer

14L_2_132507

Structure Data

Name

14L_2_132507

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

17.774

UC volume (Å³)

450.112

avg. TD₁₀

235

Lattice Parameters

8.752

7.506

17.366

90.000

156.762

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T2	3.5.3.5.0.0

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_14L_2_132507_2D_bgbmin.cif
# energy = 0.724500
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           8.7521
_cell_length_b           7.5061
_cell_length_c           17.3655
_cell_angle_alpha        90.0000
_cell_angle_beta         156.7618
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.85503 0.10638 0.20580
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.06365 -0.00754 0.37433
O O_12_2 1.15319 0.14502 0.26961
O O_12_3 0.70088 0.21588 0.67866
Si Si2 0.53189 0.01529 0.60016
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.724500

_iza_sc_FrameworkDensity = 17.773541

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63 
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.855034 0.106376 0.205799
EDGE 1 0.144966 -0.106376 -0.205799
EDGE 1 1.531892 0.015292 0.600164
EDGE 1 1.468108 -0.015292 0.399836
EDGE 1 0.531892 0.484708 0.100164
ATOM 2 4 0.531892 0.015292 0.600164
EDGE 2 0.468108 -0.015292 0.399836
EDGE 2 -0.144966 0.106376 0.205799
EDGE 2 1.144966 -0.106376 0.794201
EDGE 2 0.855034 0.393624 0.705799

#MMJT_TO_anneal_parms 19 8.752059112 7.506067262 17.365454384 2.736009513 0.855033860 0.106375972 0.205798923 0.531892129 0.015291566 0.600163685 0.063653634 -0.007535195 0.374332650 1.153185681 0.145022199 0.269608445 0.700880959 0.215883309 0.678656470 0.724499890
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 3 1
# 0 16 1
# 0 19 1
# 1 13 1

Viewer

14L_2_132507

CIF file

CGD file