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161-2_2_269477 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_269477

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

28.524

UC volume (Å³)

420.702

avg. TD₁₀

1334

Lattice Parameters

8.705

113.301

Topological Data

CS and VS

CS T1	1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781
VS T1	6.6_{2}.6.6_{2}.6.8_{4}

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_269477_bgbmin.cif
# energy = 0.042769
#FD = 28.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.7049
_cell_length_b           8.7049
_cell_length_c           8.7049
_cell_angle_alpha        113.3014
_cell_angle_beta         113.3014
_cell_angle_gamma        113.3014
_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 0.99590 0.40113 0.26223
O O_12_1 0.58201 0.43985 0.01092
O O_12_2 0.77190 0.24964 0.01081
O O_12_3 0.81629 0.74353 0.49742
O O_12_4 0.52363 0.27773 0.20504
Si Si2 0.75937 0.62045 0.02557

_iza_sc_Energy_eV_TO2 = 0.042769

_iza_sc_FrameworkDensity = 28.524103

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781 
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 20 8.704864653 1.977482298 0.995897202 0.401130984 0.262225006 0.759371889 0.620451913 0.025566856 0.582006636 0.439851498 0.010920722 0.771897841 0.249640305 0.010805008 0.816294269 0.743526077 0.497424844 0.523630520 0.277733652 0.205039005 0.042769279
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 17 1
# 0 26 1
# 0 43 1
# 0 48 1