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161-2_2_61526 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_61526

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

23.899

UC volume (Å³)

502.116

avg. TD₁₀

795

Lattice Parameters

11.383

38.009

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_61526_bgbmin.cif
# energy = 0.818469
#FD = 23.90 T-atoms/1000 Angstroms^3

_cell_length_a           11.3835
_cell_length_b           11.3835
_cell_length_c           11.3835
_cell_angle_alpha        38.0093
_cell_angle_beta         38.0093
_cell_angle_gamma        38.0093
_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 0.68848 0.30524 0.24712
O O_11_1 0.67846 0.04402 0.00212
O O_12_1 0.80211 0.31689 0.02142
O O_12_2 0.77714 0.73604 0.36380
Si Si2 0.91678 0.83726 0.24179
O O_22_1 0.64126 0.56928 0.26412

_iza_sc_Energy_eV_TO2 = 0.818469

_iza_sc_FrameworkDensity = 23.898712

_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 11.383519522 0.663388001 0.688482009 0.305243879 0.247123186 0.916783184 0.837259491 0.241793707 0.678464797 0.044024969 0.002122281 0.802110544 0.316888442 0.021417878 0.777144104 0.736036703 0.363799664 0.641255222 0.569276551 0.264117984 0.818469278
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 26 1
# 0 39 1
# 1 19 1