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161-2_2_215346 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_215346

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

24.486

UC volume (Å³)

490.081

avg. TD₁₀

1005

Lattice Parameters

11.355

118.308

Topological Data

CS and VS

CS T1	1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597
VS T1	4.6.4.6.6.10_{26}

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_215346_bgbmin.cif
# energy = 0.843485
#FD = 24.49 T-atoms/1000 Angstroms^3

_cell_length_a           11.3547
_cell_length_b           11.3547
_cell_length_c           11.3547
_cell_angle_alpha        118.3084
_cell_angle_beta         118.3084
_cell_angle_gamma        118.3084
_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 0.42474 0.34804 0.03456
O O_11_1 0.71116 0.65566 0.39302
O O_12_1 0.64608 0.57015 0.12522
O O_12_2 0.82095 0.26580 0.05015
Si Si2 0.77654 0.68407 0.10654
O O_22_1 0.99059 0.99053 0.30741

_iza_sc_Energy_eV_TO2 = 0.843485

_iza_sc_FrameworkDensity = 24.485733

_iza_sc_avgTD10 = 1004.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597 
1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{26}
4.6.4.6.6.10_{26}

#MMJT_TO_anneal_parms 20 11.354672558 2.064870622 0.424744760 0.348044903 0.034562133 0.776541364 0.684071451 0.106536970 0.711164711 0.655660849 0.393017218 0.646079735 0.570154599 0.125217947 0.820945478 0.265801843 0.050150919 0.990591129 0.990533097 0.307408009 0.843485107
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 41 0
# 0 0 1
# 0 16 1
# 1 41 1