Viewer

2L_2_438823

Structure Data

Name

2L_2_438823

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

11.759

UC volume (Å³)

340.152

avg. TD₁₀

216

Lattice Parameters

12.142

7.115

10.724

72.359

51.729

117.657

Topological Data

CS and VS

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

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_438823_2D_bgbmin.cif
# energy = 0.596801
#FD = 11.76 T-atoms/1000 Angstroms^3

_cell_length_a           12.1416
_cell_length_b           7.1155
_cell_length_c           10.7243
_cell_angle_alpha        72.3588
_cell_angle_beta         51.7286
_cell_angle_gamma        117.6575
_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 0.17657 0.42025 0.30330
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.22066 0.52483 0.40964
O O_12_2 -0.00235 0.62222 0.65092
O O_12_3 0.48872 -0.23173 0.95333
Si Si2 0.22890 0.77031 0.38466
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.596801

_iza_sc_FrameworkDensity = 11.759485

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.176565 0.420252 0.303304
EDGE 1 -0.176565 -0.420252 0.696696
EDGE 1 0.228900 0.770314 0.384663
EDGE 1 -0.228900 0.229686 0.615337
EDGE 1 0.771100 1.229686 -0.384663
ATOM 2 4 0.228900 0.770314 0.384663
EDGE 2 -0.228900 0.229686 0.615337
EDGE 2 0.176565 0.420252 0.303304
EDGE 2 -0.176565 0.579748 0.696696
EDGE 2 0.823435 1.579748 -0.303304

#MMJT_TO_anneal_parms 21 12.141637880 7.115526927 10.724291410 1.262898526 0.902833912 2.053511558 0.176565398 0.420252189 0.303303660 0.228899632 0.770313824 0.384662541 0.220659358 0.524833985 0.409641390 -0.002349063 0.622224797 0.650922012 0.488717479 -0.231729833 0.953328296 0.596800951
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 13 1
# 0 24 1
# 1 13 1

Viewer

2L_2_438823

CIF file

CGD file