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85L_2_17260

Structure Data

Name

85L_2_17260

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.147

UC volume (Å³)

551.036

avg. TD₁₀

335

Lattice Parameters

7.232

10.535

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 24 29 37 44 49 57 64 69 77 84 89 97
VS T1	3.4.6.8.6.8
CS T2	1 4 8 16 24 28 36 44 48 56 64 68 76 84 88 96
VS T2	3.3.6.6.6.6

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_85L_2_17260_2D_bgbmin.cif
# energy = 0.006449
#FD = 18.15 T-atoms/1000 Angstroms^3

_cell_length_a           7.2321
_cell_length_b           7.2321
_cell_length_c           10.5354
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29548 0.50000 0.25502
O O_11_1 0.00000 0.00000 0.19097
O O_11_2 0.18326 0.31674 0.21108
O O_12_1 0.31881 0.49999 0.40921
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.006449

_iza_sc_FrameworkDensity = 18.147382

_iza_sc_avgTD10 = 333.800

loop_
_iza_sc_CoordinationSequence
1 4 9 17 24 29 37 44 49 57 64 69 77 84 89 97 
1 4 8 16 24 28 36 44 48 56 64 68 76 84 88 96

loop_
_iza_sc_VertexSymbols
3.4.6.8.6.8
3.3.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.295481 0.499998 0.255018
EDGE 1 0.704519 0.500002 0.255018
EDGE 1 0.000002 0.795481 0.255018
EDGE 1 0.500000 0.500000 0.500000
EDGE 1 -0.000002 0.204519 0.255018
ATOM 2 4 0.500000 0.500000 0.500000
EDGE 2 0.295481 0.499998 0.255018
EDGE 2 0.704519 0.500002 0.255018
EDGE 2 0.499998 0.704519 0.744982
EDGE 2 0.500002 0.295481 0.744982

#MMJT_TO_anneal_parms 12 7.232136120 10.535443869 0.295480560 0.499997610 0.255018190 0.190970955 0.183259278 0.316738847 0.211078527 0.318810528 0.499988961 0.409213537 0.006448901
# Graph Descriptor
# 85
# 2
# 0 10 
# 3
# 0 4 0
# 0 5 0
# 0 0 1

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85L_2_17260

CIF file

CGD file