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91_2_10681322 Dupes Run TOTOPOL

Structure Data

Name

91_2_10681322

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

20.759

UC volume (Å³)

385.368

avg. TD₁₀

1126

Lattice Parameters

9.063

4.691

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650
VS T1	6.6.6_{2}.6_{2}.6_{3}.6_{3}

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 1.009

data_91_2_10681322_bgbmin.cif
# energy = 0.753474
#FD = 20.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.0634
_cell_length_b           9.0634
_cell_length_c           4.6913
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33380 0.33380 0.37500
O O_11_1 0.50000 0.30383 0.50000
O O_12_1 0.25088 0.25087 0.62688
Si Si2 0.16614 0.16614 0.87500
O O_22_1 0.19850 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.753474

_iza_sc_FrameworkDensity = 20.759448

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 9.063414743 4.691270589 0.333795194 0.166141783 0.303831439 0.250876434 0.250867004 0.626877462 0.198498302 0.753474355
# Graph Descriptor
# 91
# 2
# 6 7 
# 3
# 0 11 0
# 0 0 1
# 1 9 1