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85L_2_1276

Structure Data

Name

85L_2_1276

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

11.886

UC volume (Å³)

1346.076

avg. TD₁₀

295

Lattice Parameters

6.998

27.489

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80
VS T1	4.4.5.5_{2}.5.8

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_1276_2D_bgbmin.cif
# energy = 0.786187
#FD = 11.89 T-atoms/1000 Angstroms^3

_cell_length_a           6.9977
_cell_length_b           6.9977
_cell_length_c           27.4890
_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 0.00000 0.18170 0.10369
O O_11_1 0.50000 0.50000 0.06715
O O_11_2 -0.17901 0.31903 0.09333
O O_12_1 0.37677 0.37702 0.15383
Si Si2 0.18161 0.00000 0.20392
O O_22_1 0.50000 0.50000 0.24051
O O_22_2 0.31907 -0.17900 0.21425

_iza_sc_Energy_eV_TO2 = 0.786187

_iza_sc_FrameworkDensity = 11.886406

_iza_sc_avgTD10 = 294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80 
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80

loop_
_iza_sc_VertexSymbols
4.4.5.5_{2}.5.8
4.4.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.181700 0.103693
EDGE 1 -0.000000 -0.181700 0.103693
EDGE 1 0.318300 0.500000 0.103693
EDGE 1 -0.181609 -0.000000 0.203924
EDGE 1 -0.318300 0.500000 0.103693
ATOM 2 4 0.181609 0.000000 0.203924
EDGE 2 -0.181609 -0.000000 0.203924
EDGE 2 0.500000 -0.318391 0.203924
EDGE 2 -0.000000 -0.181700 0.103693
EDGE 2 0.500000 0.318391 0.203924

#MMJT_TO_anneal_parms 19 6.997699250 27.488995215 0.000000009 0.181699947 0.103693057 0.181608804 0.000000020 0.203924065 0.067145113 -0.179008192 0.319031849 0.093331968 0.376770709 0.377017000 0.153832778 0.240512964 0.319069350 -0.179002775 0.214245290 0.786186810
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 1 1
# 1 1 1
# 1 6 1

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85L_2_1276

CIF file

CGD file