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197_2_14257506 Dupes Run TOTOPOL

Structure Data

Name

197_2_14257506

Type Code

RHO

Spacegroup

197

I 2 3

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

24.829

UC volume (Å³)

1933.224

avg. TD₁₀

642

Lattice Parameters

12.457

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 1.011

data_197_2_14257506_bgbmin.cif
# energy = 0.785451
#FD = 24.83 T-atoms/1000 Angstroms^3

_cell_length_a           12.4574
_cell_length_b           12.4574
_cell_length_c           12.4574
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 3'
_symmetry_Int_Tables_number 197

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.62676 0.37323 0.12399
O O_12_1 0.32870 -0.12160 0.00611
O O_12_2 0.40255 0.37576 -0.00612
O O_12_3 0.23906 0.32539 0.09380
O O_12_4 0.75189 0.33574 0.10972
Si Si2 0.36533 0.36529 0.11174

_iza_sc_Energy_eV_TO2 = 0.785451

_iza_sc_FrameworkDensity = 24.829052

_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 12.457389235 0.626763328 0.373230936 0.123989300 0.365328667 0.365287388 0.111737429 0.328697927 -0.121600985 0.006111349 0.402551576 0.375760849 -0.006122227 0.239059595 0.325388861 0.093796980 0.751894037 0.335738907 0.109721038 0.785451211
# Graph Descriptor
# 197
# 2
# 0 0 
# 4
# 0 9 1
# 0 16 1
# 0 43 1
# 0 83 1