Viewer

91_2_5873305 Dupes Run TOTOPOL

Structure Data

Name

91_2_5873305

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

33.333

UC volume (Å³)

480.011

avg. TD₁₀

2027

Lattice Parameters

6.930

9.996

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 62 121 189 265 352 444 550 666 802 946 1096 1268
VS T1	4.10_{13}.6.6.6.8

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_91_2_5873305_bgbmin.cif
# energy = 0.870622
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.9296
_cell_length_b           6.9296
_cell_length_c           9.9962
_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 0.24714 0.04759 0.52726
O O_11_1 0.00386 0.00000 0.25000
O O_12_1 0.37520 0.12773 0.37607
O O_12_2 0.37412 0.12087 0.87313
O O_12_3 0.25355 0.24930 0.14144
Si Si2 0.45804 0.25139 0.22445
O O_22_1 0.50000 0.49820 0.50000

_iza_sc_Energy_eV_TO2 = 0.870622

_iza_sc_FrameworkDensity = 33.332580

_iza_sc_avgTD10 = 2026.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 62 121 189 265 352 444 550 666 802 946 1096 1268 
1 4 11 27 62 121 189 265 352 444 550 666 802 946 1096 1268

loop_
_iza_sc_VertexSymbols
4.10_{13}.6.6.6.8
4.10_{13}.6.6.6.8

#MMJT_TO_anneal_parms 19 6.929601739 9.996190046 0.247143487 0.047592791 0.527257720 0.458035938 0.251390929 0.224449264 0.003862578 0.375196427 0.127726324 0.376065460 0.374115888 0.120870808 0.873129629 0.253551911 0.249302134 0.141442293 0.498198872 0.870622083
# Graph Descriptor
# 91
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 5 1
# 0 27 1
# 1 25 1