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10L_2_13240

Structure Data

Name

10L_2_13240

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

12.227

UC volume (Å³)

327.139

avg. TD₁₀

222

Lattice Parameters

23.598

5.585

12.863

90.000

168.875

90.000

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_10L_2_13240_2D_bgbmin.cif
# energy = 0.131063
#FD = 12.23 T-atoms/1000 Angstroms^3

_cell_length_a           23.5980
_cell_length_b           5.5854
_cell_length_c           12.8630
_cell_angle_alpha        90.0000
_cell_angle_beta         168.8746
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35249 0.00000 0.62025
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.00000
O O_12_1 0.44478 0.25000 0.72853
Si Si2 0.35250 0.50000 0.62026
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.131063

_iza_sc_FrameworkDensity = 12.227319

_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 0.352492 0.000000 0.620247
EDGE 1 -0.352492 0.000000 -0.620247
EDGE 1 0.647508 0.000000 1.379753
EDGE 1 0.352502 0.500000 0.620264
EDGE 1 0.352502 -0.500000 0.620264
ATOM 2 4 0.352502 0.500000 0.620264
EDGE 2 -0.352502 0.500000 -0.620264
EDGE 2 0.647498 0.500000 1.379736
EDGE 2 0.352492 0.000000 0.620247
EDGE 2 0.352492 1.000000 0.620247

#MMJT_TO_anneal_parms 11 23.597972566 5.585356761 12.863008908 2.947417744 0.352491746 0.620246828 0.352502051 0.620263661 0.444784812 0.250000061 0.728526285 0.131063391
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 8 0
# 0 0 1
# 1 3 1
# 1 8 1

Viewer

10L_2_13240

CIF file

CGD file