Viewer

91_2_10162089 Dupes Run TOTOPOL

Structure Data

Name

91_2_10162089

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

24.840

UC volume (Å³)

483.092

avg. TD₁₀

1126

Lattice Parameters

5.801

14.354

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_10162089_bgbmin.cif
# energy = 0.425257
#FD = 24.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.8014
_cell_length_b           5.8014
_cell_length_c           14.3537
_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 0.41903 0.21264 0.17127
O O_11_1 0.48080 0.00000 0.25000
O O_11_2 0.37030 0.37030 0.87500
O O_12_1 0.33315 0.12201 0.07360
O O_12_2 0.34508 0.18516 0.55436
Si Si2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.425257

_iza_sc_FrameworkDensity = 24.839730

_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 14 5.801431575 14.353705598 0.419032043 0.212638542 0.171273422 0.000000015 0.480798240 0.370296309 0.333151876 0.122007745 0.073600123 0.345080926 0.185157980 0.554359422 0.425257028
# Graph Descriptor
# 91
# 2
# 0 3 
# 4
# 0 23 0
# 0 31 0
# 0 2 1
# 0 10 1