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161-2_2_58568 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_58568

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

21.363

UC volume (Å³)

561.714

avg. TD₁₀

795

Lattice Parameters

9.276

59.789

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_58568_bgbmin.cif
# energy = 0.590235
#FD = 21.36 T-atoms/1000 Angstroms^3

_cell_length_a           9.2762
_cell_length_b           9.2762
_cell_length_c           9.2762
_cell_angle_alpha        59.7895
_cell_angle_beta         59.7895
_cell_angle_gamma        59.7895
_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 0.80001 0.63940 0.45461
O O_11_1 0.99879 0.31825 0.15301
O O_12_1 0.63657 0.30530 0.00083
O O_12_2 0.67035 0.65120 0.37456
Si Si2 0.81895 0.14942 0.02916
O O_22_1 0.64044 0.45027 0.32821

_iza_sc_Energy_eV_TO2 = 0.590235

_iza_sc_FrameworkDensity = 21.363220

_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 9.276194205 1.043524405 0.800014219 0.639401660 0.454605182 0.818945098 0.149419690 0.029164363 0.998790257 0.318250129 0.153014015 0.636567040 0.305295773 0.000834236 0.670345233 0.651203007 0.374558768 0.640436773 0.450272502 0.328210187 0.590235092
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 17 1
# 0 38 1
# 1 22 1