Viewer

146-2_2_79192 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_79192

Type Code

SOD

Spacegroup

146

R 3

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

21.166

UC volume (Å³)

283.481

avg. TD₁₀

792

Lattice Parameters

7.430

111.927

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
4.50	2.18	1.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_79192_bgbmin.cif
# energy = 0.000976
#FD = 21.17 T-atoms/1000 Angstroms^3

_cell_length_a           7.4303
_cell_length_b           7.4303
_cell_length_c           7.4303
_cell_angle_alpha        111.9265
_cell_angle_beta         111.9265
_cell_angle_gamma        111.9265
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23086 0.75767 0.03877
O O_11_1 0.51364 0.98254 0.20653
O O_12_1 0.81287 0.17940 0.11445
O O_12_2 0.72234 0.78729 0.08884
Si Si2 0.86294 0.67086 0.14404
O O_22_1 0.91914 0.69515 0.38806

_iza_sc_Energy_eV_TO2 = 0.000976

_iza_sc_FrameworkDensity = 21.165670

_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

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 20 7.430266092 1.953485287 0.230856692 0.757665004 0.038772172 0.862935422 0.670860982 0.144043621 0.513641543 0.982544142 0.206533574 0.812874361 0.179403393 0.114448272 0.722335026 0.787293896 0.088844894 0.919142931 0.695146745 0.388061356 0.000976442
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 18 0
# 0 12 1
# 0 18 1
# 1 23 1