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218_2_1746326 Dupes Run TOTOPOL

Structure Data

Name

218_2_1746326

Type Code

RHO

Spacegroup

218

P -4 3 n

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

24.076

UC volume (Å³)

1993.668

avg. TD₁₀

642

Lattice Parameters

12.586

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

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 1.009

data_218_2_1746326_bgbmin.cif
# energy = 0.663274
#FD = 24.08 T-atoms/1000 Angstroms^3

_cell_length_a           12.5859
_cell_length_b           12.5859
_cell_length_c           12.5859
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 3 n'
_symmetry_Int_Tables_number 218

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18668 0.34861 0.00001
O O_11_1 0.23476 0.41578 0.09592
O O_12_1 0.22184 0.22202 0.00831
O O_12_2 0.42891 0.42889 0.13064
Si Si2 0.34856 0.18657 0.00000
O O_22_1 0.41570 0.23499 0.09585

_iza_sc_Energy_eV_TO2 = 0.663274

_iza_sc_FrameworkDensity = 24.076351

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 19 12.585878264 0.186678609 0.348606833 0.000005344 0.348557827 0.186570341 0.000001634 0.234764762 0.415777382 0.095921428 0.221844538 0.222020939 0.008308123 0.428912932 0.428887374 0.130636946 0.415697017 0.234992596 0.095850270 0.663273650
# Graph Descriptor
# 218
# 2
# 0 0 
# 4
# 0 41 0
# 0 0 1
# 0 18 1
# 1 51 1