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1L_2_606

Structure Data

Name

1L_2_606

Type Code

sql

Spacegroup

P 1

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

33.328

UC volume (Å³)

60.009

avg. TD₁₀

222

Lattice Parameters

7.271

9.060

5.947

147.083

65.659

144.768

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_1L_2_606_2D_bgbmin.cif
# energy = 0.202385
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.2707
_cell_length_b           9.0599
_cell_length_c           5.9466
_cell_angle_alpha        147.0826
_cell_angle_beta         65.6588
_cell_angle_gamma        144.7681
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number 1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.00000
O O_11_1 0.25410 0.04620 0.05474
O O_12_1 0.49924 0.73947 0.50009
O O_12_2 0.99904 0.23809 0.49863
Si Si2 0.99999 0.47939 0.00000
O O_22_1 1.75032 0.43853 0.94881

_iza_sc_Energy_eV_TO2 = 0.202385

_iza_sc_FrameworkDensity = 33.327781

_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 0.000000 0.000000 0.000000
EDGE 1 1.000000 1.000000 1.000000
EDGE 1 0.999989 1.479386 1.000002
EDGE 1 -0.000011 0.479386 1.000002
EDGE 1 -1.000000 -1.000000 -1.000000
ATOM 2 4 0.999989 0.479386 0.000002
EDGE 2 1.999989 1.479386 1.000002
EDGE 2 0.000000 -1.000000 -1.000000
EDGE 2 1.000000 0.000000 -1.000000
EDGE 2 -0.000011 -0.520614 -0.999998

#MMJT_TO_anneal_parms 21 7.270700635 9.059908652 5.946620991 2.567075128 1.145962343 2.526679304 0.999989175 0.479385722 0.000002242 0.254099018 0.046198702 0.054735162 0.499235191 0.739472913 0.500094507 0.999044172 0.238091650 0.498630837 1.750320601 0.438530823 0.948806516 0.202384573
# Graph Descriptor
# 1
# 2
# 0 0 
# 4
# 0 13 0
# 0 4 1
# 0 19 1
# 1 13 1

Viewer

1L_2_606

CIF file

CGD file