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10L_2_416

Structure Data

Name

10L_2_416

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

15.889

UC volume (Å³)

503.512

avg. TD₁₀

136

Lattice Parameters

12.573

13.530

2.980

90.000

83.316

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.5_{3}.5.0
CS T2	1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16
VS T2	4.5.4.5_{2}.4.0

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_416_1D_bgbmin.cif
# energy = 0.680913
#FD = 15.89 T-atoms/1000 Angstroms^3

_cell_length_a           12.5727
_cell_length_b           13.5300
_cell_length_c           2.9802
_cell_angle_alpha        90.0000
_cell_angle_beta         83.3157
_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 0.13140 0.31173 0.42527
O O_11_1 0.17218 0.35889 0.90548
O O_11_2 0.00000 0.32253 0.50000
O O_12_1 0.17307 0.19298 0.38723
Si Si2 0.09748 0.11150 0.17111
O O_22_1 0.00000 0.16740 1.00000
O O_22_2 0.00000 0.08745 0.50000
O O_22_3 0.14263 0.00000 -0.01271

_iza_sc_Energy_eV_TO2 = 0.680913

_iza_sc_FrameworkDensity = 15.888503

_iza_sc_avgTD10 = 135.500

loop_
_iza_sc_CoordinationSequence
1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.4.4.5_{3}.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.131401 0.311726 0.425266
EDGE 1 0.131401 0.311726 1.425266
EDGE 1 -0.131401 0.311726 0.574734
EDGE 1 0.097481 0.111497 0.171108
EDGE 1 0.131401 0.311726 -0.574734
ATOM 2 4 0.097481 0.111497 0.171108
EDGE 2 -0.097481 0.111497 -0.171108
EDGE 2 -0.097481 0.111497 0.828892
EDGE 2 0.097481 -0.111497 0.171108
EDGE 2 0.131401 0.311726 0.425266

#MMJT_TO_anneal_parms 21 12.572721468 13.530024907 2.980171825 1.454132907 0.131401389 0.311725963 0.425266057 0.097481103 0.111496935 0.171107915 0.172178704 0.358894489 0.905480658 0.322531103 0.173070059 0.192978674 0.387232335 0.167397297 0.087452453 0.142625788 -0.012712509 0.680913270
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 4 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 21 1

Viewer

10L_2_416

CIF file

CGD file