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166_5_84781783 Dupes Run TOTOPOL

Structure Data

Name

166_5_84781783

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

24.452

UC volume (Å³)

6625.260

avg. TD₁₀

1000

Lattice Parameters

22.300

15.384

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 43 71 113 169 233 295 351 411 482 557 628
VS T1	4.4.4.6.6.12_{8}
CS T2	1 4 9 17 30 51 82 121 168 220 276 340 400 460 538 629
VS T2	4.4.4.6.8.12_{4}
CS T3	1 4 10 20 34 56 86 118 156 207 264 319 382 457 533 611
VS T3	4.4.6.6_{2}.6.6_{2}
CS T4	1 4 10 18 34 61 98 135 176 222 268 326 396 466 540 617
VS T4	4.4.6.6.8_{2}.10
CS T5	1 4 10 21 39 66 100 141 184 225 276 338 403 470 544 627
VS T5	4.6_{2}.4.10.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
7.10	0.88	0.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_84781783_bgbmin.cif
# energy = 0.170629
#FD = 24.45 T-atoms/1000 Angstroms^3

_cell_length_a           22.2999
_cell_length_b           22.2999
_cell_length_c           15.3839
_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 0.33439 0.54120 0.06175
O O_11_1 0.33333 0.54045 0.16667
O O_11_2 0.37879 0.62121 0.03094
O O_11_3 0.25449 0.50897 0.02676
O O_12_1 0.50117 0.37458 -0.02534
Si Si2 0.49109 0.38908 0.07517
O O_22_1 0.56422 0.43578 0.12180
O O_23_1 0.46128 0.31907 0.11111
O O_24_1 0.43829 0.41701 0.09876
Si Si3 0.40448 0.26817 0.16667
O O_33_1 0.33333 0.27108 0.16667
O O_33_2 0.39220 0.19610 0.13250
O O_35_1 0.23282 0.18628 0.06682
Si Si4 0.25252 0.35936 0.14593
O O_44_1 0.33333 0.42255 0.16667
O O_44_2 0.19131 0.38263 0.12915
O O_45_1 0.26039 0.31570 0.05936
Si Si5 0.24957 0.24957 0.00000

_iza_sc_Energy_eV_TO2 = 0.170629

_iza_sc_FrameworkDensity = 24.451750

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 43 71 113 169 233 295 351 411 482 557 628 
1 4 9 17 30 51 82 121 168 220 276 340 400 460 538 629 
1 4 10 20 34 56 86 118 156 207 264 319 382 457 533 611 
1 4 10 21 39 66 100 141 184 225 276 338 403 470 544 627 
1 4 10 18 34 61 98 135 176 222 268 326 396 466 540 617

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12_{8}
4.4.4.6.8.12_{4}
4.4.6.6_{2}.6.6_{2}
4.6_{2}.4.10.6.6_{2}
4.4.6.6.8_{2}.10

#MMJT_TO_anneal_parms 43 22.299936073 15.383926413 0.334387857 0.541198613 0.061749920 0.491090381 0.389077204 0.075167374 0.404483563 0.268174192 0.166666597 0.252518765 0.359361775 0.145932759 0.249571170 0.540451846 0.621206773 0.030942789 0.508973380 0.026763806 0.501171837 0.374583857 -0.025338714 0.435780627 0.121795070 0.461279342 0.319065456 0.111106083 0.438291163 0.417005820 0.098762270 0.271080897 0.196098991 0.132501309 0.232821469 0.186281943 0.066821124 0.422548105 0.382627058 0.129145044 0.260391618 0.315702942 0.059360914 0.170628855
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 20 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 34 1
# 1 0 2
# 1 20 3
# 2 20 2
# 2 37 2
# 2 20 4
# 3 20 3
# 3 35 3
# 3 0 4