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146-2_2_73295 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_73295

Type Code

SOD

Spacegroup

146

R 3

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.170

UC volume (Å³)

312.990

avg. TD₁₀

792

Lattice Parameters

7.405

109.440

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
5.48	1.43	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_73295_bgbmin.cif
# energy = 0.000204
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           7.4054
_cell_length_b           7.4054
_cell_length_c           7.4054
_cell_angle_alpha        109.4396
_cell_angle_beta         109.4396
_cell_angle_gamma        109.4396
_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 0.27967 0.53035 0.02966
O O_11_1 0.35653 0.78029 0.07377
O O_12_1 0.48396 0.48412 0.05959
O O_12_2 0.50048 0.20483 0.20465
Si Si2 0.53025 0.27985 0.02946
O O_22_1 0.78019 0.35665 0.07368

_iza_sc_Energy_eV_TO2 = 0.000204

_iza_sc_FrameworkDensity = 19.169645

_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 7.405435507 1.910081502 0.279673410 0.530349305 0.029661942 0.530253824 0.279847463 0.029457732 0.356533097 0.780287075 0.073772869 0.483957763 0.484122665 0.059588941 0.500484513 0.204829577 0.204654736 0.780194444 0.356647070 0.073683097 0.000203843
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 18 0
# 0 0 1
# 0 17 1
# 1 23 1