Viewer

166_5_39530426 Dupes Run TOTOPOL

Structure Data

Name

166_5_39530426

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.076

UC volume (Å³)

7800.207

avg. TD₁₀

1008

Lattice Parameters

21.341

19.776

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 66 95 136 175 222 276 332 396 468 543 630
VS T1	4.4.5.6.5.10
CS T2	1 4 11 22 42 64 96 135 171 217 280 338 405 469 544 624
VS T2	4.5_{2}.5_{2}.8_{2}.10.12
CS T3	1 4 9 18 36 62 91 123 163 210 257 306 369 446 528 601
VS T3	4.4.4.8.6.8
CS T4	1 4 11 22 39 61 87 127 163 218 262 331 390 460 521 609
VS T4	4.6.5.6.5.8
CS T5	1 4 10 22 37 55 85 127 166 209 260 316 376 443 514 599
VS T5	4.6.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
7.70	0.87	0.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39530426_bgbmin.cif
# energy = 0.213202
#FD = 23.08 T-atoms/1000 Angstroms^3

_cell_length_a           21.3414
_cell_length_b           21.3414
_cell_length_c           19.7756
_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 0.47306 0.38716 0.01715
O O_11_1 0.41104 0.41104 0.00000
O O_11_2 0.54361 0.45639 0.05082
O O_12_1 0.44689 0.30957 0.06621
O O_13_1 0.37183 0.49825 0.05439
Si Si2 0.38044 0.29750 0.11323
O O_22_1 0.33333 0.22973 0.16667
O O_24_1 0.32530 0.28201 0.05688
O O_25_1 0.41712 0.37535 0.14926
Si Si3 0.33320 0.54042 0.08468
O O_33_1 0.33333 0.54142 0.16667
O O_33_2 0.37720 0.62280 0.05785
O O_33_3 0.25114 0.50228 0.05748
Si Si4 0.28794 0.21554 0.00450
O O_44_1 0.20755 0.20755 0.00000
O O_44_2 0.28271 0.14136 0.03456
O O_45_1 0.23924 0.33694 0.06517
Si Si5 0.25171 0.35794 0.14552
O O_55_1 0.33333 0.42186 0.16667
O O_55_2 0.18646 0.37293 0.17149

_iza_sc_Energy_eV_TO2 = 0.213202

_iza_sc_FrameworkDensity = 23.076278

_iza_sc_avgTD10 = 1006.600

loop_
_iza_sc_CoordinationSequence
1 4 10 22 37 55 85 127 166 209 260 316 376 443 514 599 
1 4 11 22 39 61 87 127 163 218 262 331 390 460 521 609 
1 4 9 18 36 62 91 123 163 210 257 306 369 446 528 601 
1 4 11 22 42 64 96 135 171 217 280 338 405 469 544 624 
1 4 10 21 39 66 95 136 175 222 276 332 396 468 543 630

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8
4.6.5.6.5.8
4.4.4.8.6.8
4.5_{2}.5_{2}.8_{2}.10.12
4.4.5.6.5.10

#MMJT_TO_anneal_parms 47 21.341394770 19.775638364 0.473057153 0.387163225 0.017152167 0.380438685 0.297499516 0.113226684 0.333203715 0.540420165 0.084679075 0.287939386 0.215535300 0.004497567 0.251711642 0.357944753 0.145524946 0.411041764 0.456387672 0.050823341 0.446892977 0.309566086 0.066214860 0.371830090 0.498249942 0.054393219 0.229734416 0.325302143 0.282013979 0.056883122 0.417118476 0.375346512 0.149261850 0.541420002 0.622795904 0.057845328 0.502277754 0.057481804 0.207551585 0.141355366 0.034563973 0.239244165 0.336937862 0.065173195 0.421855259 0.372928717 0.171485105 0.213201882
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 0 3
# 1 20 4
# 2 20 2
# 2 34 2
# 2 35 2
# 3 7 3
# 3 37 3
# 3 7 4
# 4 20 4
# 4 35 4