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166_5_28666810 Dupes Run TOTOPOL

Structure Data

Name

166_5_28666810

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

23.713

UC volume (Å³)

7590.751

avg. TD₁₀

1034

Lattice Parameters

24.209

14.956

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 42 70 110 161 213 272 339 408 483 567 669
VS T1	4.4.4.6_{2}.6_{2}.12
CS T2	1 4 11 22 38 63 99 141 185 240 303 372 446 525 616 710
VS T2	4.5_{2}.6.6.6.10_{3}
CS T3	1 4 12 21 41 69 103 151 191 240 299 369 458 542 629 717
VS T3	5.5_{2}.5.6.5.10_{4}
CS T4	1 4 8 12 18 30 53 90 141 205 267 325 383 455 550 660
VS T4	4.4.4.6.4.6_{2}
CS T5	1 4 11 23 43 71 104 146 201 258 313 380 459 541 632 732
VS T5	4.5.5.6.5.12

Topological Spheres data

D_i	D_f	D_sf
8.47	0.98	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_28666810_bgbmin.cif
# energy = 0.263827
#FD = 23.71 T-atoms/1000 Angstroms^3

_cell_length_a           24.2085
_cell_length_b           24.2085
_cell_length_c           14.9561
_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 0.28331 0.33412 0.09150
O O_11_1 0.31633 0.31633 0.00000
O O_11_2 0.33333 0.37427 0.16667
O O_12_1 0.25207 0.37682 0.06504
O O_13_1 0.43997 0.38846 0.17843
Si Si2 0.39282 0.25613 0.03750
O O_22_1 0.42338 0.21169 0.05777
O O_23_1 0.44705 0.33285 0.04575
O O_24_1 0.32010 0.22640 0.08486
Si Si3 0.46459 0.40448 0.07315
O O_33_1 0.42736 0.42736 0.00000
O O_33_2 0.54223 0.45777 0.06998
Si Si4 0.24278 0.17865 0.05668
O O_44_1 0.21530 0.21530 0.00000
O O_44_2 0.23656 0.11828 0.00110
O O_45_1 0.19058 0.15180 0.13738
Si Si5 0.11394 0.11309 0.10810
O O_55_1 0.10839 0.10839 0.00000
O O_55_2 0.07264 0.14528 0.14448
O O_55_3 0.08262 0.04131 0.14707

_iza_sc_Energy_eV_TO2 = 0.263827

_iza_sc_FrameworkDensity = 23.713053

_iza_sc_avgTD10 = 1033.200

loop_
_iza_sc_CoordinationSequence
1 4 12 21 41 69 103 151 191 240 299 369 458 542 629 717 
1 4 11 22 38 63 99 141 185 240 303 372 446 525 616 710 
1 4 11 23 43 71 104 146 201 258 313 380 459 541 632 732 
1 4 9 16 25 42 70 110 161 213 272 339 408 483 567 669 
1 4 8 12 18 30 53 90 141 205 267 325 383 455 550 660

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.10_{4}
4.5_{2}.6.6.6.10_{3}
4.5.5.6.5.12
4.4.4.6_{2}.6_{2}.12
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 47 24.208488554 14.956123501 0.283312339 0.334122476 0.091497331 0.392818275 0.256130658 0.037498345 0.464592183 0.404477576 0.073148638 0.242783215 0.178647900 0.056684285 0.113942071 0.113093031 0.108104655 0.316331736 0.374271632 0.252067155 0.376819130 0.065035724 0.439967893 0.388463650 0.178434720 0.211688400 0.057768554 0.447049551 0.332850645 0.045752592 0.320101882 0.226401678 0.084858608 0.427355151 0.457773489 0.069983537 0.215299361 0.118277525 0.001096026 0.190577885 0.151801040 0.137383238 0.108393271 0.145279311 0.144476795 0.041308199 0.147067473 0.263826601
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 20 0
# 0 7 1
# 0 20 2
# 1 37 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 34 2
# 3 7 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4