Viewer

189_5_2350123 Dupes Run TOTOPOL

Structure Data

Name

189_5_2350123

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

24.213

UC volume (Å³)

2477.935

avg. TD₁₀

1059

Lattice Parameters

12.183

19.277

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 21 39 65 100 141 193 249 315 387 465 553 642 742
VS T1	3.4.7.8_{2}.7.12
CS T2	1 4 10 21 37 58 94 139 180 234 301 369 446 534 624 729
VS T2	4.6.4.7_{2}.6.8
CS T3	1 4 9 17 31 54 86 130 187 250 315 383 458 543 639 745
VS T3	4.4.4.6.6.12_{2}
CS T4	1 4 11 23 38 62 92 123 166 213 269 347 426 506 607 724
VS T4	4.6.6.6_{2}.7.8_{2}
CS T5	1 4 10 22 39 60 89 123 160 209 270 336 418 520 617 709
VS T5	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.50	1.09	0.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_2350123_bgbmin.cif
# energy = 0.210855
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           12.1830
_cell_length_b           12.1830
_cell_length_c           19.2775
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57252 0.16501 0.09145
O O_11_1 0.52636 0.27213 0.07127
O O_11_2 0.48495 0.00000 0.06946
O O_12_1 0.56322 0.16151 0.17478
Si Si2 0.43052 0.13391 0.20932
O O_22_1 0.36810 0.00000 0.24966
O O_23_1 0.33512 0.12535 0.14753
O O_24_1 0.45687 0.24372 0.26439
Si Si3 0.26254 0.12551 0.07562
O O_33_1 0.32353 0.12166 0.00000
O O_33_2 0.25012 0.25012 0.07714
O O_33_3 0.12515 0.00000 0.07882
Si Si4 0.44830 0.29953 0.33863
O O_44_1 0.35842 0.35842 0.32999
O O_45_1 0.38905 0.19051 0.39607
O O_45_2 0.58624 0.40588 0.36582
Si Si5 0.48649 0.14797 0.42383
O O_55_1 0.54125 0.20717 0.50000
O O_55_2 0.40955 0.00000 0.43154

_iza_sc_Energy_eV_TO2 = 0.210855

_iza_sc_FrameworkDensity = 24.213488

_iza_sc_avgTD10 = 1057.800

loop_
_iza_sc_CoordinationSequence
1 4 9 21 39 65 100 141 193 249 315 387 465 553 642 742 
1 4 10 21 37 58 94 139 180 234 301 369 446 534 624 729 
1 4 9 17 31 54 86 130 187 250 315 383 458 543 639 745 
1 4 11 23 38 62 92 123 166 213 269 347 426 506 607 724 
1 4 10 22 39 60 89 123 160 209 270 336 418 520 617 709

loop_
_iza_sc_VertexSymbols
3.4.7.8_{2}.7.12
4.6.4.7_{2}.6.8
4.4.4.6.6.12_{2}
4.6.6.6_{2}.7.8_{2}
4.6.4.6.6.6

#MMJT_TO_anneal_parms 51 12.183048230 19.277527392 0.572519081 0.165014022 0.091453058 0.430517656 0.133905932 0.209320134 0.262538551 0.125510256 0.075615418 0.448302839 0.299531216 0.338627831 0.486491389 0.147967987 0.423829838 0.526355755 0.272130967 0.071267749 0.484950128 0.069456161 0.563220471 0.161505668 0.174775326 0.368101377 0.249657238 0.335118300 0.125350372 0.147531749 0.456865070 0.243722582 0.264385821 0.323532586 0.121661502 0.250118517 0.077137150 0.125152100 0.078823584 0.358419598 0.329987794 0.389048989 0.190507128 0.396072948 0.586241463 0.405878131 0.365817443 0.541246163 0.207170917 0.409547718 0.431537288 0.210855352
# Graph Descriptor
# 189
# 5
# 0 0 0 0 0 
# 14
# 0 2 0
# 0 26 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 5 2
# 2 25 2
# 2 26 2
# 3 25 3
# 3 0 4
# 3 4 4
# 4 6 4
# 4 26 4