Viewer

146-2_2_60467 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60467

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.188

UC volume (Å³)

283.173

avg. TD₁₀

980

Lattice Parameters

6.952

69.144

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
3.19	1.61	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_60467_bgbmin.cif
# energy = 0.007330
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           6.9525
_cell_length_b           6.9525
_cell_length_c           6.9525
_cell_angle_alpha        69.1439
_cell_angle_beta         69.1439
_cell_angle_gamma        69.1439
_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 0.73030 0.50137 0.29808
O O_11_1 0.51102 0.69230 0.30679
O O_12_1 0.79268 0.42021 0.08711
O O_12_2 0.92143 0.58592 0.29292
Si Si2 0.79768 0.22988 0.00147
O O_22_1 0.19203 0.80657 0.01027

_iza_sc_Energy_eV_TO2 = 0.007330

_iza_sc_FrameworkDensity = 21.188352

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.952512642 1.206789403 0.730304790 0.501368130 0.298079971 0.797677373 0.229883864 0.001469869 0.511019909 0.692295400 0.306786097 0.792680999 0.420212641 0.087108350 0.921425172 0.585919609 0.292917666 0.192026508 0.806571546 0.010267784 0.007329572
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 23 1
# 1 29 1