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10L_2_13271

Structure Data

Name

10L_2_13271

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

17.587

UC volume (Å³)

227.437

avg. TD₁₀

222

Lattice Parameters

9.293

2.780

18.431

90.000

151.469

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_13271_2D_bgbmin.cif
# energy = 0.112566
#FD = 17.59 T-atoms/1000 Angstroms^3

_cell_length_a           9.2933
_cell_length_b           2.7800
_cell_length_c           18.4309
_cell_angle_alpha        90.0000
_cell_angle_beta         151.4687
_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 0.21893 0.50000 0.16732
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.41521 0.00000 0.25392
O O_12_1 0.00386 0.50000 1.14356
Si Si2 0.36255 0.50000 0.02031
O O_22_1 0.50000 0.50000 1.00000
O O_22_2 0.47024 0.00000 0.10745

_iza_sc_Energy_eV_TO2 = 0.112566

_iza_sc_FrameworkDensity = 17.587132

_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 0.218934 0.500000 0.167319
EDGE 1 -0.218934 0.500000 -0.167319
EDGE 1 0.218934 -0.500000 0.167319
EDGE 1 -0.362546 0.500000 -0.020305
EDGE 1 0.218934 1.500000 0.167319
ATOM 2 4 0.362546 0.500000 0.020305
EDGE 2 0.637454 0.500000 -0.020305
EDGE 2 0.362546 -0.500000 0.020305
EDGE 2 -0.218934 0.500000 -0.167319
EDGE 2 0.362546 1.500000 0.020305

#MMJT_TO_anneal_parms 14 9.293280809 2.780039052 18.430872474 2.643628108 0.218934338 0.167318953 0.362546077 0.020305207 0.415205454 0.253918135 0.003856454 1.143563860 0.470244351 0.107452539 0.112565742
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 3 0
# 0 21 0
# 0 3 1
# 1 6 1
# 1 21 1

Viewer

10L_2_13271

CIF file

CGD file