Viewer

2L_2_439088

Structure Data

Name

2L_2_439088

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

14.143

UC volume (Å³)

282.820

avg. TD₁₀

216

Lattice Parameters

35.699

8.567

9.301

32.217

157.277

163.886

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_2L_2_439088_2D_bgbmin.cif
# energy = 0.686740
#FD = 14.14 T-atoms/1000 Angstroms^3

_cell_length_a           35.6986
_cell_length_b           8.5672
_cell_length_c           9.3009
_cell_angle_alpha        32.2170
_cell_angle_beta         157.2771
_cell_angle_gamma        163.8860
_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 0.09613 0.52156 0.50114
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23592 0.64399 0.98251
O O_12_2 0.24910 0.10767 0.47897
O O_12_3 0.13003 0.96767 -0.09352
Si Si2 0.27653 0.43255 0.20582
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.686740

_iza_sc_FrameworkDensity = 14.143371

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.096128 0.521564 0.501136
EDGE 1 -0.096128 -0.521564 0.498864
EDGE 1 0.276526 0.432551 1.205818
EDGE 1 0.276526 1.432551 0.205818
EDGE 1 -0.276526 -0.432551 -0.205818
ATOM 2 4 0.276526 0.432551 0.205818
EDGE 2 0.723474 1.567449 0.794182
EDGE 2 0.096128 0.521564 -0.498864
EDGE 2 0.096128 -0.478436 0.501136
EDGE 2 -0.096128 -0.521564 -0.501136

#MMJT_TO_anneal_parms 21 35.698595377 8.567181481 9.300878258 0.562293142 2.745002837 2.860350647 0.096128013 0.521564128 0.501135976 0.276526106 0.432551281 0.205818107 0.235918522 0.643987283 0.982510262 0.249102508 0.107674308 0.478967033 0.130025956 0.967673271 -0.093516710 0.686740407
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 3 1
# 0 9 1
# 1 25 1

Viewer

2L_2_439088

CIF file

CGD file