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161-2_2_139039 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_139039

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

26.379

UC volume (Å³)

454.909

avg. TD₁₀

795

Lattice Parameters

11.153

37.217

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_139039_bgbmin.cif
# energy = 0.669767
#FD = 26.38 T-atoms/1000 Angstroms^3

_cell_length_a           11.1530
_cell_length_b           11.1530
_cell_length_c           11.1530
_cell_angle_alpha        37.2165
_cell_angle_beta         37.2165
_cell_angle_gamma        37.2165
_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 0.79601 0.53558 0.03558
O O_11_1 0.50835 0.28908 0.08621
O O_12_1 0.77319 0.40204 0.29007
O O_12_2 0.85000 0.35958 0.01794
Si Si2 0.93218 0.33431 0.33282
O O_22_1 0.93814 0.58407 0.58333

_iza_sc_Energy_eV_TO2 = 0.669767

_iza_sc_FrameworkDensity = 26.379030

_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 11.152979893 0.649550848 0.796005389 0.535581125 0.035581820 0.932182224 0.334311927 0.332817218 0.508352135 0.289082401 0.086210992 0.773186570 0.402042347 0.290074061 0.849998622 0.359575156 0.017942504 0.938143302 0.584067378 0.583328176 0.669766905
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 19 0
# 0 0 1
# 0 44 1
# 1 22 1