Viewer

2L_2_112629

Structure Data

Name

2L_2_112629

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

31.484

UC volume (Å³)

127.051

avg. TD₁₀

505

Lattice Parameters

10.612

9.688

9.235

161.752

28.064

154.113

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_2L_2_112629_2D_bgbmin.cif
# energy = 0.688520
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a           10.6116
_cell_length_b           9.6884
_cell_length_c           9.2353
_cell_angle_alpha        161.7519
_cell_angle_beta         28.0645
_cell_angle_gamma        154.1135
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27516 0.02501 0.42354
O O_11_1 0.27151 -0.47440 0.84176
O O_12_1 0.00200 1.07966 0.29365
O O_12_2 0.55575 0.13505 0.35303
Si Si2 0.24064 0.48871 0.35822
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.688520

_iza_sc_FrameworkDensity = 31.483593

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.275161 0.025014 0.423541
EDGE 1 0.275161 1.025014 1.423541
EDGE 1 -0.240642 -0.488713 0.641781
EDGE 1 0.759358 0.511287 0.641781
EDGE 1 0.275161 -0.974986 -0.576459
ATOM 2 4 0.240642 0.488713 0.358219
EDGE 2 -0.240642 0.511287 0.641781
EDGE 2 0.759358 0.511287 -0.358219
EDGE 2 -0.275161 -0.025014 0.576459
EDGE 2 0.724839 0.974986 0.576459

#MMJT_TO_anneal_parms 21 10.611570604 9.688370673 9.235281297 2.823102524 0.489817523 2.689788033 0.275161200 0.025014456 0.423541310 0.240641583 0.488712755 0.358219427 0.271514359 -0.474398292 0.841755772 0.001996701 1.079655148 0.293654756 0.555754686 0.135046645 0.353026411 0.688520137
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 22 1
# 1 13 1
# 1 21 1

Viewer

2L_2_112629

CIF file

CGD file