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91_2_10681262 Dupes Run TOTOPOL

Structure Data

Name

91_2_10681262

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

22.841

UC volume (Å³)

350.243

avg. TD₁₀

1126

Lattice Parameters

8.606

4.729

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
2.57	2.49	1.23

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_10681262_bgbmin.cif
# energy = 0.028623
#FD = 22.84 T-atoms/1000 Angstroms^3

_cell_length_a           8.6057
_cell_length_b           8.6057
_cell_length_c           4.7293
_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 0.17284 0.17284 0.37500
O O_11_1 0.19441 0.00000 0.25000
O O_12_1 0.29852 0.20148 0.62500
Si Si2 0.32715 0.32715 0.87500
O O_22_1 0.50000 0.30559 1.00000

_iza_sc_Energy_eV_TO2 = 0.028623

_iza_sc_FrameworkDensity = 22.841369

_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 8.605725253 4.729256812 0.172844487 0.327154994 0.194407709 0.298516723 0.201482297 0.625001001 0.305592887 0.028623355
# Graph Descriptor
# 91
# 2
# 6 7 
# 3
# 0 9 0
# 0 0 1
# 1 11 1