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166_4_600338 Dupes Run TOTOPOL

Structure Data

Name

166_4_600338

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

28.087

UC volume (Å³)

5127.014

avg. TD₁₀

916

Lattice Parameters

16.816

20.936

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.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 1.014

data_166_4_600338_bgbmin.cif
# energy = 0.662755
#FD = 28.09 T-atoms/1000 Angstroms^3

_cell_length_a           16.8161
_cell_length_b           16.8161
_cell_length_c           20.9355
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19069 0.19100 0.06458
O O_11_1 0.23392 0.23392 0.00000
O O_11_2 0.10868 0.21736 0.06881
O O_11_3 0.15914 0.07957 0.05721
O O_12_1 0.28858 0.26283 0.09884
Si Si2 0.35556 0.37721 0.10561
O O_22_1 0.33333 0.42292 0.16667
O O_23_1 0.43105 0.36028 -0.03737
O O_24_1 0.45229 0.39428 0.13445
Si Si3 0.49592 0.33269 0.00678
O O_33_1 0.60117 0.39883 -0.01484
O O_33_2 0.46495 0.23247 -0.01854
O O_34_1 0.17203 0.16759 0.24608
Si Si4 0.17032 0.17272 0.16667
O O_44_1 0.05721 0.11442 0.16055
O O_44_2 0.22334 0.11167 0.16540

_iza_sc_Energy_eV_TO2 = 0.662755

_iza_sc_FrameworkDensity = 28.086645

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 16.816068269 20.935486941 0.190689575 0.190997214 0.064584710 0.355561742 0.377211935 0.105607330 0.495916690 0.332694797 0.006784088 0.170320032 0.172718624 0.166665333 0.233918299 0.217357445 0.068808400 0.079570279 0.057213629 0.288584915 0.262825602 0.098836241 0.422922803 0.431054320 0.360277337 -0.037366972 0.452291848 0.394281932 0.134454869 0.398833630 -0.014840316 0.232473116 -0.018544350 0.172032320 0.167592591 0.246075937 0.114423450 0.160547573 0.111671407 0.165395091 0.662755005
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 7 2
# 1 20 3
# 2 34 2
# 2 37 2
# 2 20 3
# 3 35 3
# 3 37 3