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161-2_2_61605 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_61605

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

21.212

UC volume (Å³)

565.712

avg. TD₁₀

795

Lattice Parameters

10.129

50.258

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_61605_bgbmin.cif
# energy = 0.928967
#FD = 21.21 T-atoms/1000 Angstroms^3

_cell_length_a           10.1286
_cell_length_b           10.1286
_cell_length_c           10.1286
_cell_angle_alpha        50.2579
_cell_angle_beta         50.2579
_cell_angle_gamma        50.2579
_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 0.50284 0.32605 0.12064
O O_11_1 0.82586 0.66814 0.00424
O O_12_1 0.42823 0.32644 0.01792
O O_12_2 0.71938 0.31534 0.00002
Si Si2 0.97617 0.30950 0.30947
O O_22_1 0.84708 0.59116 0.59115

_iza_sc_Energy_eV_TO2 = 0.928967

_iza_sc_FrameworkDensity = 21.212241

_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 10.128600151 0.877165393 0.502839179 0.326054308 0.120643966 0.976169867 0.309495954 0.309471213 0.825860366 0.668137828 0.004241210 0.428232968 0.326439580 0.017919402 0.719380425 0.315338196 0.000016163 0.847077233 0.591158153 0.591148042 0.928966950
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 26 1
# 0 44 1
# 1 22 1