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85L_2_17356

Structure Data

Name

85L_2_17356

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

7.247

UC volume (Å³)

1379.951

avg. TD₁₀

Lattice Parameters

14.207

6.837

90.000

Topological Data

CS and VS

CS T1	1 4 3 4 3 3 4 3 3 4 3 3 4 3 3 4
VS T1	3.3.3.0.3.0
CS T2	1 4 4 2 4 4 2 4 4 2 4 4 2 4 4 2
VS T2	3.3.0.0.0.0

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_85L_2_17356_1D_bgbmin.cif
# energy = 0.990830
#FD = 7.25 T-atoms/1000 Angstroms^3

_cell_length_a           14.2072
_cell_length_b           14.2072
_cell_length_c           6.8367
_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 0.48528 0.39688 0.13045
O O_11_1 0.00000 0.00000 0.17978
O O_11_2 -0.08372 0.11162 0.00003
O O_12_1 0.48615 0.40282 0.37288
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.990830

_iza_sc_FrameworkDensity = 7.246649

_iza_sc_avgTD10 = 35.000

loop_
_iza_sc_CoordinationSequence
1 4 3 4 3 3 4 3 3 4 3 3 4 3 3 4 
1 4 4 2 4 4 2 4 4 2 4 4 2 4 4 2

loop_
_iza_sc_VertexSymbols
3.3.3.0.3.0
3.3.0.0.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.485281 0.396882 0.130446
EDGE 1 0.514719 0.603118 0.130446
EDGE 1 0.396882 0.514719 -0.130446
EDGE 1 0.500000 0.500000 0.500000
EDGE 1 0.603118 0.485281 -0.130446
ATOM 2 4 0.500000 0.500000 0.500000
EDGE 2 0.485281 0.396882 0.130446
EDGE 2 0.514719 0.603118 0.130446
EDGE 2 0.396882 0.514719 0.869554
EDGE 2 0.603118 0.485281 0.869554

#MMJT_TO_anneal_parms 12 14.207188798 6.836698940 0.485280780 0.396882095 0.130445590 0.179783058 -0.083716251 0.111624036 0.000028487 0.486145983 0.402819615 0.372883452 0.990829557
# Graph Descriptor
# 85
# 2
# 0 10 
# 3
# 0 4 0
# 0 21 0
# 0 0 1

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85L_2_17356

CIF file

CGD file