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161-2_2_51418 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_51418

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

21.926

UC volume (Å³)

547.292

avg. TD₁₀

795

Lattice Parameters

9.562

55.068

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_161-2_2_51418_bgbmin.cif
# energy = 0.870050
#FD = 21.93 T-atoms/1000 Angstroms^3

_cell_length_a           9.5621
_cell_length_b           9.5621
_cell_length_c           9.5621
_cell_angle_alpha        55.0675
_cell_angle_beta         55.0675
_cell_angle_gamma        55.0675
_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 0.72378 0.41242 0.41239
O O_11_1 0.87555 0.12513 0.12509
O O_12_1 0.64888 0.38552 0.31847
O O_12_2 0.73758 0.38072 0.00009
Si Si2 0.57574 0.37538 0.20921
O O_22_1 0.87295 0.69113 0.02983

_iza_sc_Energy_eV_TO2 = 0.870050

_iza_sc_FrameworkDensity = 21.926109

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 9.562100405 0.961109647 0.723775254 0.412415137 0.412392269 0.575735347 0.375381759 0.209206479 0.875553112 0.125127724 0.125089169 0.648880040 0.385516797 0.318471633 0.737575922 0.380719595 0.000086718 0.872946066 0.691129818 0.029834102 0.870050081
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 0 1
# 0 43 1
# 1 13 1