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146-2_2_143475 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_143475

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

23.690

UC volume (Å³)

253.272

avg. TD₁₀

980

Lattice Parameters

6.869

64.800

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
3.32	1.45	1.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_143475_bgbmin.cif
# energy = 0.146938
#FD = 23.69 T-atoms/1000 Angstroms^3

_cell_length_a           6.8693
_cell_length_b           6.8693
_cell_length_c           6.8693
_cell_angle_alpha        64.8002
_cell_angle_beta         64.8002
_cell_angle_gamma        64.8002
_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 0.67690 0.53276 0.00000
O O_11_1 0.78560 0.90741 0.51603
O O_12_1 0.73424 0.50752 0.21434
O O_12_2 0.99998 0.59867 0.34137
Si Si2 0.98216 0.43472 0.24033
O O_22_1 0.42631 0.99999 0.18895

_iza_sc_Energy_eV_TO2 = 0.146938

_iza_sc_FrameworkDensity = 23.689858

_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 6.869312777 1.130976181 0.676899060 0.532764606 0.000002197 0.982155493 0.434724836 0.240329129 0.785600459 0.907413118 0.516025495 0.734239713 0.507522091 0.214336832 0.999982331 0.598672892 0.341372755 0.426305663 0.999989756 0.188951490 0.146938255
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 25 0
# 0 0 1
# 0 34 1
# 1 29 1