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10L_2_13263

Structure Data

Name

10L_2_13263

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

24.063

UC volume (Å³)

166.225

avg. TD₁₀

222

Lattice Parameters

28.784

2.780

6.288

90.000

160.708

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_13263_2D_bgbmin.cif
# energy = 0.100502
#FD = 24.06 T-atoms/1000 Angstroms^3

_cell_length_a           28.7837
_cell_length_b           2.7800
_cell_length_c           6.2876
_cell_angle_alpha        90.0000
_cell_angle_beta         160.7079
_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 0.05760 0.50000 0.00705
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.00585 0.00000 -0.33131
O O_12_1 0.22801 0.50000 -0.24883
Si Si2 0.34687 0.50000 0.44987
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.33033 0.00000 0.51511

_iza_sc_Energy_eV_TO2 = 0.100502

_iza_sc_FrameworkDensity = 24.063427

_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 0.057596 0.500000 0.007055
EDGE 1 -0.057596 0.500000 -0.007055
EDGE 1 0.057596 -0.500000 0.007055
EDGE 1 0.346874 0.500000 1.449867
EDGE 1 0.057596 1.500000 0.007055
ATOM 2 4 0.346874 0.500000 0.449867
EDGE 2 0.653126 0.500000 1.550133
EDGE 2 0.346874 -0.500000 0.449867
EDGE 2 0.057596 0.500000 -0.992945
EDGE 2 0.346874 1.500000 0.449867

#MMJT_TO_anneal_parms 14 28.783680026 2.780039746 6.287603674 2.804881437 0.057595599 0.007054945 0.346873605 0.449867309 0.005854030 -0.331306980 0.228011956 -0.248830563 0.330328476 0.515113913 0.100501555
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 3 0
# 0 21 0
# 0 1 1
# 1 8 1
# 1 21 1

Viewer

10L_2_13263

CIF file

CGD file