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194_6_102226470 Dupes Run TOTOPOL

Structure Data

Name

194_6_102226470

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.091

UC volume (Å³)

6827.419

avg. TD₁₀

870

Lattice Parameters

18.272

23.613

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 58 77 103 146 197 244 293 352 420 496 579
VS T1	4.6.4.8_{2}.5.8_{2}
CS T2	1 4 11 24 39 58 89 126 162 203 258 323 387 450 521 604
VS T2	4.6.6.8.6.8
CS T3	1 4 9 18 36 63 92 124 165 211 256 308 378 458 533 601
VS T3	4.4.4.6.6.8
CS T4	1 4 9 15 29 50 68 87 122 169 215 261 313 371 438 517
VS T4	4.5.4.5.4.10
CS T5	1 4 9 18 32 49 69 95 131 176 222 267 319 384 463 553
VS T5	4.5.4.8.4.8
CS T6	1 4 10 19 30 46 69 99 132 168 209 258 315 379 450 528
VS T6	4.8_{2}.4.10.5.6

Topological Spheres data

D_i	D_f	D_sf
7.95	2.46	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102226470_bgbmin.cif
# energy = 0.276633
#FD = 21.09 T-atoms/1000 Angstroms^3

_cell_length_a           18.2719
_cell_length_b           18.2719
_cell_length_c           23.6134
_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 0.47311 0.36919 0.00866
O O_11_1 0.42549 0.42549 0.00000
O O_11_2 0.57105 0.42895 0.01032
O O_12_1 0.45537 0.32661 0.07046
O O_13_1 0.30441 0.46279 0.04147
Si Si2 0.42891 0.38868 0.10057
O O_22_1 0.50723 0.49277 0.09194
O O_24_1 0.41976 0.37311 0.16645
O O_25_1 0.32481 0.34394 0.07784
Si Si3 0.32821 0.50462 0.10426
O O_33_1 0.42450 0.57550 0.10300
O O_33_2 0.27472 0.54945 0.11964
O O_34_1 0.31617 0.43877 0.15339
Si Si4 0.38889 0.43619 0.19078
O O_44_1 0.34573 0.39922 0.25000
O O_44_2 0.46937 0.53063 0.19651
Si Si5 0.22257 0.27050 0.06239
O O_55_1 0.22312 0.22312 0.00000
O O_55_2 0.15250 0.30499 0.05712
O O_56_1 0.19545 0.21327 0.12379
Si Si6 0.16100 0.16487 0.18837
O O_66_1 0.19316 0.21847 0.25000
O O_66_2 0.05863 0.11726 0.18749
O O_66_3 0.18892 0.09446 0.19086

_iza_sc_Energy_eV_TO2 = 0.276633

_iza_sc_FrameworkDensity = 21.091326

_iza_sc_avgTD10 = 868.833

loop_
_iza_sc_CoordinationSequence
1 4 9 15 29 50 68 87 122 169 215 261 313 371 438 517 
1 4 10 20 37 58 77 103 146 197 244 293 352 420 496 579 
1 4 10 19 30 46 69 99 132 168 209 258 315 379 450 528 
1 4 9 18 32 49 69 95 131 176 222 267 319 384 463 553 
1 4 11 24 39 58 89 126 162 203 258 323 387 450 521 604 
1 4 9 18 36 63 92 124 165 211 256 308 378 458 533 601

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.10
4.6.4.8_{2}.5.8_{2}
4.8_{2}.4.10.5.6
4.5.4.8.4.8
4.6.6.8.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 18.271928626 23.613436605 0.473111317 0.369189829 0.008657347 0.428913333 0.388684899 0.100567306 0.328210048 0.504621941 0.104262871 0.388894726 0.436192215 0.190776655 0.222565377 0.270502531 0.062390678 0.160998564 0.164865968 0.188370257 0.425491480 0.428945983 0.010323415 0.455368951 0.326614614 0.070459331 0.304411198 0.462788726 0.041473384 0.492772507 0.091943272 0.419761290 0.373110544 0.166451857 0.324809780 0.343944813 0.077844008 0.575496048 0.102998612 0.549445320 0.119635484 0.316168609 0.438769641 0.153389102 0.345732452 0.399224176 0.530629721 0.196513055 0.223116586 0.304991384 0.057118606 0.195451268 0.213266014 0.123792063 0.193163911 0.218473824 0.117256997 0.187489029 0.094460921 0.190856642 0.276632758
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 34 3
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5