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161-2_2_139076 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_139076

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

17.185

UC volume (Å³)

698.287

avg. TD₁₀

795

Lattice Parameters

10.251

56.398

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_139076_bgbmin.cif
# energy = 0.850707
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           10.2512
_cell_length_b           10.2512
_cell_length_c           10.2512
_cell_angle_alpha        56.3976
_cell_angle_beta         56.3976
_cell_angle_gamma        56.3976
_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 0.92984 0.75944 0.08202
O O_11_1 0.60236 0.43413 0.29411
O O_12_1 0.80815 0.72289 0.06039
O O_12_2 0.99994 0.61582 0.22520
Si Si2 0.70369 0.70350 0.00002
O O_22_1 0.36125 0.36125 0.11835

_iza_sc_Energy_eV_TO2 = 0.850707

_iza_sc_FrameworkDensity = 17.184701

_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 10.251240768 0.984323571 0.929836367 0.759435516 0.082017053 0.703687842 0.703499868 0.000015282 0.602355021 0.434133133 0.294107815 0.808152952 0.722890247 0.060386075 0.999938321 0.615815057 0.225204182 0.361253401 0.361252377 0.118354900 0.850706731
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 19 0
# 0 0 1
# 0 48 1
# 1 19 1