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161-2_2_230561 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_230561

Type Code

SOD

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.159

UC volume (Å³)

626.343

avg. TD₁₀

792

Lattice Parameters

8.556

90.011

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
5.49	1.42	1.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_161-2_2_230561_bgbmin.cif
# energy = 0.000192
#FD = 19.16 T-atoms/1000 Angstroms^3

_cell_length_a           8.5560
_cell_length_b           8.5560
_cell_length_c           8.5560
_cell_angle_alpha        90.0115
_cell_angle_beta         90.0115
_cell_angle_gamma        90.0115
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 1.00000 0.49989 0.25010
O O_12_1 0.85936 0.43557 0.14051
O O_12_2 0.93551 0.64027 0.35977
O O_12_3 0.85920 0.85910 0.56458
O O_12_4 0.56461 0.14096 0.14070
Si Si2 0.74989 0.50022 0.00000

_iza_sc_Energy_eV_TO2 = 0.000192

_iza_sc_FrameworkDensity = 19.158907

_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 8.555988256 1.570997090 0.999997265 0.499894359 0.250102497 0.749886853 0.500219784 0.000002631 0.859358760 0.435565763 0.140506478 0.935505635 0.640266863 0.359769814 0.859196566 0.859104709 0.564582359 0.564611778 0.140964049 0.140704695 0.000192068
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 17 1
# 0 43 1
# 0 48 1