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13L_2_319472

Structure Data

Name

13L_2_319472

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.650

UC volume (Å³)

321.716

avg. TD₁₀

281

Lattice Parameters

5.332

8.512

7.337

90.000

75.031

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 20 25 31 36 41 47 52 57 63 68 73 79
VS T1	3.6.4.0.6.0
CS T2	1 4 8 16 18 28 28 38 40 48 50 60 60 70 72 80
VS T2	3.0.4.4.6.6

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_319472_2D_bgbmin.cif
# energy = 0.008271
#FD = 18.65 T-atoms/1000 Angstroms^3

_cell_length_a           5.3325
_cell_length_b           8.5117
_cell_length_c           7.3370
_cell_angle_alpha        90.0000
_cell_angle_beta         75.0311
_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 0.28615 0.30973 0.15734
O O_11_1 0.00000 0.23699 0.25000
O O_11_2 0.50000 0.22805 0.25000
O O_12_1 0.28328 0.49795 0.19780
O O_12_2 0.36625 0.71916 0.43082
Si Si2 0.50000 0.61063 0.25000

_iza_sc_Energy_eV_TO2 = 0.008271

_iza_sc_FrameworkDensity = 18.649919

_iza_sc_avgTD10 = 280.333

loop_
_iza_sc_CoordinationSequence
1 4 9 15 20 25 31 36 41 47 52 57 63 68 73 79 
1 4 8 16 18 28 28 38 40 48 50 60 60 70 72 80

loop_
_iza_sc_VertexSymbols
3.6.4.0.6.0
3.0.4.4.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.286150 0.309734 0.157343
EDGE 1 -0.286150 0.309734 0.342657
EDGE 1 0.713850 0.309734 0.342657
EDGE 1 0.500000 0.610626 0.250000
EDGE 1 0.500000 0.389374 -0.250000
ATOM 2 4 0.500000 0.610626 0.250000
EDGE 2 0.286150 0.309734 0.157343
EDGE 2 0.713850 0.690266 -0.157343
EDGE 2 0.713850 0.309734 0.342657
EDGE 2 0.286150 0.690266 0.657343

#MMJT_TO_anneal_parms 16 5.332533277 8.511672789 7.337007646 1.309539307 0.286150244 0.309734487 0.157343267 0.610625936 0.236992858 0.228045064 0.283284217 0.497954741 0.197796168 0.366251030 0.719163306 0.430818098 0.008270994
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 6 0
# 0 0 1
# 0 17 1

Viewer

13L_2_319472

CIF file

CGD file