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13L_2_25949

Structure Data

Name

13L_2_25949

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.332

UC volume (Å³)

240.011

avg. TD₁₀

383

Lattice Parameters

19.509

2.934

18.549

90.000

166.934

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.0.6.6.6.6
CS T2	1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.3.6_{2}.0.0.0

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_13L_2_25949_2D_bgbmin.cif
# energy = 0.898561
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.5086
_cell_length_b           2.9337
_cell_length_c           18.5493
_cell_angle_alpha        90.0000
_cell_angle_beta         166.9336
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18155 0.24168 0.00155
O O_11_1 0.15499 -0.25868 -0.06898
O O_12_1 0.42074 0.40130 0.30438
O O_12_2 -0.01082 0.06826 -0.12691
Si Si2 0.22303 0.74766 0.16680
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.898561

_iza_sc_FrameworkDensity = 33.331989

_iza_sc_avgTD10 = 382.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.3.6_{2}.0.0.0
3.0.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.181553 0.241678 0.001546
EDGE 1 0.181553 1.241678 0.001546
EDGE 1 0.223026 0.747663 0.166804
EDGE 1 0.223026 -0.252337 0.166804
EDGE 1 0.181553 -0.758322 0.001546
ATOM 2 4 0.223026 0.747663 0.166804
EDGE 2 -0.223026 0.252337 -0.166804
EDGE 2 0.776974 1.252337 0.833196
EDGE 2 0.181553 0.241678 0.001546
EDGE 2 0.181553 1.241678 0.001546

#MMJT_TO_anneal_parms 19 19.508631788 2.933687757 18.549259576 2.913541409 0.181553019 0.241677937 0.001546375 0.223025510 0.747662945 0.166804268 0.154990486 -0.258679431 -0.068976424 0.420743150 0.401296234 0.304379710 -0.010824954 0.068259044 -0.126910523 0.898561481
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 2 1
# 1 11 1
# 1 20 1

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13L_2_25949

CIF file

CGD file