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161-2_2_230350 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_230350

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

28.060

UC volume (Å³)

427.649

avg. TD₁₀

1334

Lattice Parameters

8.738

113.223

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_230350_bgbmin.cif
# energy = 0.044964
#FD = 28.06 T-atoms/1000 Angstroms^3

_cell_length_a           8.7378
_cell_length_b           8.7378
_cell_length_c           8.7378
_cell_angle_alpha        113.2233
_cell_angle_beta         113.2233
_cell_angle_gamma        113.2233
_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 0.73931 0.14497 0.00181
O O_12_1 0.76174 0.33309 0.18049
O O_12_2 0.75577 0.51856 0.00000
O O_12_3 0.56179 0.49028 0.23348
O O_12_4 1.00000 0.93754 0.24998
Si Si2 0.76992 0.50570 0.35769

_iza_sc_Energy_eV_TO2 = 0.044964

_iza_sc_FrameworkDensity = 28.060097

_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 8.737823982 1.976118892 0.739309644 0.144971301 0.001809079 0.769917591 0.505703423 0.357692389 0.761737651 0.333092780 0.180491469 0.755766866 0.518558479 0.000002287 0.561792420 0.490284424 0.233479735 0.999998815 0.937540684 0.249984658 0.044964416
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 16 1
# 0 39 1
# 0 44 1