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166-2_2_27486 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_27486

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

19.191

UC volume (Å³)

1250.574

avg. TD₁₀

895

Lattice Parameters

12.553

113.433

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.06	5.34	2.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_27486_bgbmin.cif
# energy = 0.257703
#FD = 19.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.5527
_cell_length_b           12.5527
_cell_length_c           12.5527
_cell_angle_alpha        113.4334
_cell_angle_beta         113.4334
_cell_angle_gamma        113.4334
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.59127 0.30973 0.15395
O O_11_1 0.70442 0.50000 0.29558
O O_11_2 0.54175 0.20997 0.20997
O O_12_1 0.68526 0.28210 0.10931
O O_12_2 0.75057 0.55030 0.01169
Si Si2 0.82338 0.28500 0.14176
O O_22_1 0.80239 0.19761 0.00000
O O_22_2 0.81972 0.17802 0.17802

_iza_sc_Energy_eV_TO2 = 0.257703

_iza_sc_FrameworkDensity = 19.190991

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 20 12.552738710 1.979786032 0.591269962 0.309732840 0.153949680 0.823382782 0.284995682 0.141760878 0.295582741 0.541747134 0.209966508 0.685263707 0.282096918 0.109305120 0.750573247 0.550304691 0.011685833 0.197608748 0.819719666 0.178024340 0.257702930
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 29 0
# 0 85 0
# 0 0 1
# 0 16 1
# 1 34 1
# 1 85 1