Viewer

166_5_81092677 Dupes Run TOTOPOL

Structure Data

Name

166_5_81092677

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

27.902

UC volume (Å³)

5805.921

avg. TD₁₀

1128

Lattice Parameters

22.096

13.731

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 46 76 107 145 195 258 324 385 459 541 630 734
VS T1	4.6.5.6.6.6
CS T2	1 4 12 27 50 78 111 152 200 262 330 392 465 540 630 744
VS T2	5.6.6.6.6.6_{2}
CS T3	1 4 12 26 44 69 112 155 198 252 310 386 460 546 646 731
VS T3	5.5.6.6.6.6
CS T4	1 4 9 16 27 45 75 118 169 220 263 316 398 500 599 680
VS T4	4.4.4.6.5.6
CS T5	1 4 11 23 39 65 102 145 190 236 297 375 453 533 621 716
VS T5	4.6.5.6.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_81092677_bgbmin.cif
# energy = 0.985891
#FD = 27.90 T-atoms/1000 Angstroms^3

_cell_length_a           22.0962
_cell_length_b           22.0962
_cell_length_c           13.7311
_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 0.38262 0.46718 0.00098
O O_11_1 0.42577 0.42577 0.00000
O O_11_2 0.44346 0.55654 -0.00693
O O_12_1 0.42541 0.33784 0.09306
O O_13_1 0.35745 0.46130 0.26547
Si Si2 0.41442 0.27195 0.15529
O O_22_1 0.38580 0.19290 0.10813
O O_24_1 0.17321 0.14383 0.18283
O O_25_1 0.27359 0.21618 0.06511
Si Si3 0.39414 0.45110 0.16666
O O_33_1 0.33333 0.47122 0.16667
O O_33_2 0.47736 0.52264 0.16887
O O_35_1 0.28744 0.33672 0.08836
Si Si4 0.11666 0.11951 0.10516
O O_44_1 0.14524 0.14524 0.00000
O O_44_2 0.07880 0.15760 0.14311
O O_44_3 0.07503 0.03752 0.11100
Si Si5 0.28167 0.28167 0.00000

_iza_sc_Energy_eV_TO2 = 0.985891

_iza_sc_FrameworkDensity = 27.902424

_iza_sc_avgTD10 = 1126.556

loop_
_iza_sc_CoordinationSequence
1 4 11 24 46 76 107 145 195 258 324 385 459 541 630 734 
1 4 11 23 39 65 102 145 190 236 297 375 453 533 621 716 
1 4 12 27 50 78 111 152 200 262 330 392 465 540 630 744 
1 4 9 16 27 45 75 118 169 220 263 316 398 500 599 680 
1 4 12 26 44 69 112 155 198 252 310 386 460 546 646 731

loop_
_iza_sc_VertexSymbols
4.6.5.6.6.6
4.6.5.6.6.6
5.6.6.6.6.6_{2}
4.4.4.6.5.6
5.5.6.6.6.6

#MMJT_TO_anneal_parms 43 22.096229737 13.731124157 0.382616255 0.467178799 0.000978690 0.414423307 0.271948333 0.155294416 0.394136675 0.451097639 0.166657827 0.116663370 0.119509451 0.105160992 0.281672346 0.425770080 0.556537206 -0.006925147 0.425407362 0.337838705 0.093057731 0.357448780 0.461295240 0.265466071 0.192899401 0.108132430 0.173209238 0.143834643 0.182825605 0.273594924 0.216183126 0.065114545 0.471215869 0.522640172 0.168866159 0.287442611 0.336723189 0.088361443 0.145237469 0.157599617 0.143112122 0.037516227 0.111003056 0.985890982
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 37 1
# 1 20 3
# 1 20 4
# 2 20 2
# 2 34 2
# 2 20 4
# 3 7 3
# 3 35 3
# 3 37 3