Viewer

166_5_91848610 Dupes Run TOTOPOL

Structure Data

Name

166_5_91848610

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

24.582

UC volume (Å³)

6590.242

avg. TD₁₀

1088

Lattice Parameters

21.994

15.730

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 85 128 181 241 299 358 428 513 603 684
VS T1	4.4.4.6.6.10_{2}
CS T2	1 4 11 22 39 63 93 135 181 232 299 364 433 508 593 701
VS T2	4.5.5.6.5.6
CS T3	1 4 12 20 42 67 106 138 180 241 292 348 436 506 602 677
VS T3	5_{2}.5_{2}.6.6.10.10_{3}
CS T4	1 4 10 19 37 62 92 135 182 231 294 360 435 511 592 692
VS T4	4.5_{2}.4.6.10_{2}.18_{7}
CS T5	1 4 11 23 44 72 105 150 193 240 303 369 445 519 602 697
VS T5	4.5.5.6.5.10_{2}

Topological Spheres data

D_i	D_f	D_sf
7.26	0.92	0.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_91848610_bgbmin.cif
# energy = 0.270457
#FD = 24.58 T-atoms/1000 Angstroms^3

_cell_length_a           21.9945
_cell_length_b           21.9945
_cell_length_c           15.7305
_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 0.46336 0.41310 0.07960
O O_11_1 0.44060 0.44060 0.00000
O O_11_2 0.52172 0.47828 0.13349
O O_12_1 0.49123 0.36305 0.04791
O O_15_1 0.39689 0.36985 0.13416
Si Si2 0.45069 0.28729 0.09229
O O_22_1 0.47881 0.23940 0.05084
O O_23_1 0.36729 0.24976 0.08428
O O_24_1 0.46665 0.29670 0.19185
Si Si3 0.32709 0.23851 0.00000
O O_33_1 0.26376 0.26376 0.00000
O O_33_2 0.30147 0.15073 -0.01931
O O_35_1 0.29170 0.38584 0.08100
Si Si4 0.12379 0.12422 0.10004
O O_44_1 0.13271 0.13271 0.00000
O O_44_2 0.07944 0.15889 0.13422
O O_44_3 0.08482 0.04241 0.12517
Si Si5 0.33333 0.37851 0.16667

_iza_sc_Energy_eV_TO2 = 0.270457

_iza_sc_FrameworkDensity = 24.581760

_iza_sc_avgTD10 = 1087.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 93 135 181 232 299 364 433 508 593 701 
1 4 10 19 37 62 92 135 182 231 294 360 435 511 592 692 
1 4 11 23 44 72 105 150 193 240 303 369 445 519 602 697 
1 4 9 17 30 52 85 128 181 241 299 358 428 513 603 684 
1 4 12 20 42 67 106 138 180 241 292 348 436 506 602 677

loop_
_iza_sc_VertexSymbols
4.5.5.6.5.6
4.5_{2}.4.6.10_{2}.18_{7}
4.5.5.6.5.10_{2}
4.4.4.6.6.10_{2}
5_{2}.5_{2}.6.6.10.10_{3}

#MMJT_TO_anneal_parms 43 21.994498620 15.730527300 0.463363225 0.413099652 0.079598781 0.450686472 0.287286514 0.092287543 0.327092796 0.238505040 0.000000242 0.123790195 0.124220188 0.100041788 0.378513767 0.440597932 0.478280295 0.133485128 0.491225709 0.363054520 0.047912333 0.396891210 0.369846810 0.134160634 0.239402759 0.050842110 0.367288552 0.249758395 0.084280878 0.466652012 0.296701433 0.191850353 0.263764175 0.150733744 -0.019309340 0.291703875 0.385838748 0.080998958 0.132709576 0.158888953 0.134215017 0.042408134 0.125165090 0.270456846
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 4
# 1 37 1
# 1 0 2
# 1 20 3
# 2 7 2
# 2 37 2
# 2 7 4
# 3 7 3
# 3 35 3
# 3 37 3