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10L_2_13295

Structure Data

Name

10L_2_13295

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

14.573

UC volume (Å³)

274.481

avg. TD₁₀

222

Lattice Parameters

10.147

2.773

12.583

90.000

129.187

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_13295_2D_bgbmin.cif
# energy = 0.096070
#FD = 14.57 T-atoms/1000 Angstroms^3

_cell_length_a           10.1471
_cell_length_b           2.7735
_cell_length_c           12.5832
_cell_angle_alpha        90.0000
_cell_angle_beta         129.1871
_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 0.00047 0.50000 0.37185
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 -0.08969 0.00000 0.28505
O O_12_1 0.19627 0.50000 0.43140
Si Si2 0.29871 0.50000 0.37182
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.25280 0.00000 0.28501

_iza_sc_Energy_eV_TO2 = 0.096070

_iza_sc_FrameworkDensity = 14.572898

_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 0.000469 0.500000 0.371849
EDGE 1 -0.000469 0.500000 0.628151
EDGE 1 0.000469 -0.500000 0.371849
EDGE 1 0.298713 0.500000 0.371816
EDGE 1 0.000469 1.500000 0.371849
ATOM 2 4 0.298713 0.500000 0.371816
EDGE 2 0.701287 0.500000 0.628184
EDGE 2 0.298713 -0.500000 0.371816
EDGE 2 0.000469 0.500000 0.371849
EDGE 2 0.298713 1.500000 0.371816

#MMJT_TO_anneal_parms 14 10.147085797 2.773522942 12.583196153 2.254741118 0.000469224 0.371848500 0.298713295 0.371816441 -0.089685747 0.285052438 0.196273911 0.431404352 0.252800244 0.285007004 0.096070455
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 4 0
# 0 21 0
# 0 0 1
# 1 7 1
# 1 21 1

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10L_2_13295

CIF file

CGD file