Viewer

2L_2_431225

Structure Data

Name

2L_2_431225

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

1.352

UC volume (Å³)

2957.734

avg. TD₁₀

222

Lattice Parameters

12.547

5.501

98.613

88.155

95.584

153.888

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_431225_2D_bgbmin.cif
# energy = 0.167954
#FD = 1.35 T-atoms/1000 Angstroms^3

_cell_length_a           12.5473
_cell_length_b           5.5009
_cell_length_c           98.6134
_cell_angle_alpha        88.1552
_cell_angle_beta         95.5839
_cell_angle_gamma        153.8880
_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 0.02659 0.29845 0.50902
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.20767 1.17228 0.48220
O O_12_2 0.30801 -0.12920 0.51834
Si Si2 0.47980 0.70911 0.49092
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.167954

_iza_sc_FrameworkDensity = 1.352393

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.026588 0.298450 0.509024
EDGE 1 -0.026588 -0.298450 0.490976
EDGE 1 -0.026588 0.701550 0.490976
EDGE 1 -0.479800 -0.709115 0.509075
EDGE 1 0.520200 1.290885 0.509075
ATOM 2 4 0.479800 0.709115 0.490925
EDGE 2 0.520200 0.290885 0.509075
EDGE 2 0.520200 1.290885 0.509075
EDGE 2 -0.026588 -0.298450 0.490976
EDGE 2 0.973412 1.701550 0.490976

#MMJT_TO_anneal_parms 18 12.547260845 5.500886043 98.613361601 1.538597688 1.668254106 2.685851784 0.026587959 0.298450373 0.509023553 0.479800388 0.709114801 0.490924883 0.207668892 1.172280599 0.482203360 0.308013426 -0.129200023 0.518338880 0.167953572
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 10 0
# 0 13 0
# 0 10 1
# 0 25 1
# 1 22 1
# 1 25 1

Viewer

2L_2_431225

CIF file

CGD file