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194_6_100546662 Dupes Run TOTOPOL

Structure Data

Name

194_6_100546662

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.047

UC volume (Å³)

6841.884

avg. TD₁₀

835

Lattice Parameters

20.878

18.125

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 54 76 108 143 176 219 279 338 391 454 533
VS T1	4.5.4.6.10.12
CS T2	1 4 10 18 30 48 73 100 130 175 228 275 320 381 457 528
VS T2	4.5.4.6.6.8_{2}
CS T3	1 4 9 16 26 43 71 106 138 171 216 269 324 387 462 539
VS T3	4.5.4.6.4.8
CS T4	1 4 10 21 38 59 86 116 151 195 243 293 351 417 485 560
VS T4	4.4.5.8.8.10
CS T5	1 4 9 16 25 38 60 95 137 175 209 247 295 354 428 517
VS T5	4.6.4.6.4.6
CS T6	1 4 9 17 31 51 75 107 144 181 226 284 345 402 467 545
VS T6	4.4.4.5.12.18_{2}

Topological Spheres data

D_i	D_f	D_sf
8.18	6.44	1.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100546662_bgbmin.cif
# energy = 0.235957
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           20.8778
_cell_length_b           20.8778
_cell_length_c           18.1249
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46547 0.39433 0.04750
O O_11_1 0.44009 0.44009 0.00000
O O_11_2 0.55707 0.44293 0.05061
O O_12_1 0.42736 0.39007 0.12811
O O_13_1 0.42806 0.31522 0.00194
Si Si2 0.36295 0.40779 0.16020
O O_22_1 0.36329 0.40454 0.25000
O O_24_1 0.37610 0.48810 0.13513
O O_25_1 0.28179 0.34959 0.12625
Si Si3 0.24884 0.34044 0.00000
O O_33_1 0.27481 0.27481 0.00000
O O_33_2 0.16269 0.32537 0.01714
O O_36_1 0.33932 0.24279 0.09134
Si Si4 0.33366 0.53261 0.16132
O O_44_1 0.33132 0.53137 0.25000
O O_44_2 0.38229 0.61771 0.13437
O O_44_3 0.24880 0.49759 0.13039
Si Si5 0.21274 0.28600 0.16806
O O_55_1 0.21946 0.31346 0.25000
O O_55_2 0.13250 0.26500 0.13870
O O_56_1 0.21898 0.21599 0.16485
Si Si6 0.29410 0.21672 0.17032
O O_66_1 0.33634 0.25490 0.25000
O O_66_2 0.26372 0.13186 0.17705

_iza_sc_Energy_eV_TO2 = 0.235957

_iza_sc_FrameworkDensity = 21.046800

_iza_sc_avgTD10 = 834.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 54 76 108 143 176 219 279 338 391 454 533 
1 4 10 18 30 48 73 100 130 175 228 275 320 381 457 528 
1 4 10 21 38 59 86 116 151 195 243 293 351 417 485 560 
1 4 9 16 25 38 60 95 137 175 209 247 295 354 428 517 
1 4 9 16 26 43 71 106 138 171 216 269 324 387 462 539 
1 4 9 17 31 51 75 107 144 181 226 284 345 402 467 545

loop_
_iza_sc_VertexSymbols
4.5.4.6.10.12
4.5.4.6.6.8_{2}
4.4.5.8.8.10
4.6.4.6.4.6
4.5.4.6.4.8
4.4.4.5.12.18_{2}

#MMJT_TO_anneal_parms 60 20.877811693 18.124908941 0.465469574 0.394327401 0.047500676 0.362945697 0.407786358 0.160202779 0.248840583 0.340443999 0.000000041 0.333661058 0.532609278 0.161315871 0.212739983 0.286002185 0.168055405 0.294100139 0.216722379 0.170318625 0.440089043 0.442929780 0.050609596 0.427357448 0.390070092 0.128114435 0.428057146 0.315224635 0.001935760 0.363287663 0.404538162 0.376098413 0.488104001 0.135132298 0.281790352 0.349586364 0.126246094 0.274807736 0.325372895 0.017139367 0.339321013 0.242786249 0.091336082 0.331322539 0.531366942 0.617709217 0.134368026 0.497594075 0.130393329 0.219456185 0.313460162 0.264999582 0.138700146 0.218977863 0.215985225 0.164851027 0.336338030 0.254904349 0.131860430 0.177053687 0.235956566
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 37 5