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166_5_42143239 Dupes Run TOTOPOL

Structure Data

Name

166_5_42143239

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

18.047

UC volume (Å³)

9973.812

avg. TD₁₀

721

Lattice Parameters

22.022

23.748

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
7.93	6.50	1.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_42143239_bgbmin.cif
# energy = 0.182570
#FD = 18.05 T-atoms/1000 Angstroms^3

_cell_length_a           22.0217
_cell_length_b           22.0217
_cell_length_c           23.7481
_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 0.41218 0.45428 0.05189
O O_11_1 0.39946 0.39946 0.00000
O O_11_2 0.46828 0.53172 0.03027
O O_12_1 0.34180 0.45741 0.07075
O O_13_1 0.44436 0.43601 0.10636
Si Si2 0.26688 0.39731 0.09449
O O_22_1 0.21135 0.42269 0.11583
O O_23_1 0.27641 0.34644 0.13485
O O_24_1 0.23373 0.34626 0.04873
Si Si3 0.21120 0.28680 0.16667
O O_33_1 0.13338 0.26676 0.14201
O O_35_1 0.21994 0.22163 0.18951
Si Si4 0.21566 0.29894 0.00000
O O_44_1 0.24040 0.24040 0.00000
O O_44_2 0.13109 0.26218 -0.00988
O O_45_1 0.34975 0.25699 0.05575
Si Si5 0.38899 0.25934 0.11648
O O_55_1 0.33333 0.22542 0.16667
O O_55_2 0.42715 0.21358 0.10838

_iza_sc_Energy_eV_TO2 = 0.182570

_iza_sc_FrameworkDensity = 18.047324

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 48 22.021658936 23.748106451 0.412180284 0.454278986 0.051887796 0.266881293 0.397306249 0.094486244 0.211203466 0.286799428 0.166666223 0.215658507 0.298939469 0.000000108 0.388986115 0.259343766 0.116481391 0.399463666 0.531718657 0.030273394 0.341795671 0.457410979 0.070753264 0.444360418 0.436013362 0.106363462 0.422690625 0.115826270 0.276406235 0.346444054 0.134848476 0.233732516 0.346257770 0.048732835 0.266756722 0.142007629 0.219938641 0.221628126 0.189506672 0.240401921 0.262178647 -0.009881491 0.349750132 0.256988860 0.055753402 0.225416607 0.213577177 0.108379711 0.182569898
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 20 4
# 3 7 3
# 3 35 3
# 3 7 4
# 4 20 4
# 4 37 4