Viewer

123_5_340434 Dupes Run TOTOPOL

Structure Data

Name

123_5_340434

Type Code

SOD

Spacegroup

123

P 4/m m m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

16.618

UC volume (Å³)

1444.265

avg. TD₁₀

792

Lattice Parameters

8.974

17.933

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452
VS T1	4.4.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.31	2.52	2.52

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_123_5_340434_bgbmin.cif
# energy = 0.048260
#FD = 16.62 T-atoms/1000 Angstroms^3

_cell_length_a           8.9741
_cell_length_b           8.9741
_cell_length_c           17.9335
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.12510
O O_13_1 0.14792 0.50000 0.07405
O O_15_1 0.00000 0.35235 0.17663
Si Si2 0.00000 0.50000 0.37490
O O_24_1 0.14792 0.50000 0.42595
O O_25_1 0.00000 0.35235 0.32338
Si Si3 0.24986 0.50000 0.00000
O O_33_1 0.35265 0.35265 0.00000
Si Si4 0.24987 0.50000 0.50000
O O_44_1 0.35265 0.35265 0.50000
Si Si5 0.00000 0.25016 0.25000
O O_55_1 0.14748 0.14748 0.25000

_iza_sc_Energy_eV_TO2 = 0.048260

_iza_sc_FrameworkDensity = 16.617557

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 20 8.974067510 17.933513869 0.125101141 0.374903472 0.249861342 0.249865471 0.250158344 0.250003609 0.147918438 0.074048607 0.352346494 0.176629741 0.147918085 0.425954290 0.352348356 0.323375705 0.352648779 0.352648382 0.147479987 0.250002633 0.048259966
# Graph Descriptor
# 123
# 5
# 2 2 6 7 19 
# 7
# 0 0 2
# 0 0 4
# 1 0 3
# 1 0 4
# 2 5 2
# 3 5 3
# 4 4 4