Viewer

161-2_2_51427 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_51427

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

16.112

UC volume (Å³)

744.808

avg. TD₁₀

795

Lattice Parameters

9.862

64.468

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_51427_bgbmin.cif
# energy = 0.567748
#FD = 16.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.8624
_cell_length_b           9.8624
_cell_length_c           9.8624
_cell_angle_alpha        64.4683
_cell_angle_beta         64.4683
_cell_angle_gamma        64.4683
_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 0.64737 0.40908 0.37213
O O_11_1 0.79143 0.05219 0.01006
O O_12_1 0.79497 0.35556 0.22445
O O_12_2 0.91492 0.20143 0.00529
Si Si2 0.94265 0.23286 0.14062
O O_22_1 0.78505 0.59273 0.51253

_iza_sc_Energy_eV_TO2 = 0.567748

_iza_sc_FrameworkDensity = 16.111594

_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 9.862389793 1.125183390 0.647368927 0.409083461 0.372125572 0.942650011 0.232856692 0.140619095 0.791430928 0.052190435 0.010060386 0.794966489 0.355555427 0.224445602 0.914916273 0.201434146 0.005290090 0.785048426 0.592734804 0.512527033 0.567747693
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 0 1
# 0 43 1
# 1 22 1