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161-2_2_237201 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_237201

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

92.630

UC volume (Å³)

22.713

avg. TD₁₀

881

Lattice Parameters

20.534

3.155

Topological Data

CS and VS

CS T1	1 4 8 16 32 51 78 109 148 191 242 297 360 427 502 581
VS T1	4_{2}.10_{6}.4_{2}.10_{15}.4_{2}.10_{15}

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_237201_bgbmin.cif
# energy = 0.826032
#FD = 92.63 T-atoms/1000 Angstroms^3

_cell_length_a           20.5336
_cell_length_b           20.5336
_cell_length_c           20.5336
_cell_angle_alpha        3.1547
_cell_angle_beta         3.1547
_cell_angle_gamma        3.1547
_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 0.86031 0.85826 0.74522
O O_12_1 0.88062 0.75088 0.68855
O O_12_2 0.97070 0.83829 0.10803
O O_12_3 0.99903 0.32098 0.14217
O O_12_4 0.92282 0.60622 0.28328
Si Si2 0.85052 0.72138 0.04140

_iza_sc_Energy_eV_TO2 = 0.826032

_iza_sc_FrameworkDensity = 92.629696

_iza_sc_avgTD10 = 880.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 51 78 109 148 191 242 297 360 427 502 581 
1 4 8 16 32 51 78 109 148 191 242 297 360 427 502 581

loop_
_iza_sc_VertexSymbols
4_{2}.10_{6}.4_{2}.10_{15}.4_{2}.10_{15}
4_{2}.10_{6}.4_{2}.10_{15}.4_{2}.10_{15}

#MMJT_TO_anneal_parms 20 20.533643223 0.055060440 0.860307676 0.858258054 0.745218412 0.850516386 0.721377500 0.041403376 0.880623408 0.750883521 0.688545158 0.970696989 0.838292656 0.108027496 0.999032233 0.320978248 0.142170079 0.922821058 0.606218869 0.283283286 0.826032288
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 1 1
# 0 17 1
# 0 27 1
# 0 38 1