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194_6_100077566 Dupes Run TOTOPOL

Structure Data

Name

194_6_100077566

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

23.928

UC volume (Å³)

6018.078

avg. TD₁₀

991

Lattice Parameters

24.930

11.181

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 42 66 98 131 172 227 281 339 416 505 593 684
VS T1	4.7_{2}.4.8_{2}.8.8
CS T2	1 4 9 18 33 54 84 123 168 220 276 337 403 472 556 653
VS T2	4.4.4.7.6.8
CS T3	1 4 9 17 30 51 81 117 158 207 263 319 377 450 538 629
VS T3	4.4.4.8_{2}.6.8
CS T4	1 4 9 19 37 57 79 114 157 201 255 320 388 462 551 648
VS T4	4.8.4.8.4.8_{2}
CS T5	1 4 9 17 30 52 83 119 164 218 274 335 404 477 552 636
VS T5	4.4.4.8.6.12_{4}
CS T6	1 4 10 22 41 66 96 131 174 225 283 349 421 500 587 682
VS T6	4.7_{2}.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
4.05	3.64	1.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100077566_bgbmin.cif
# energy = 0.298322
#FD = 23.93 T-atoms/1000 Angstroms^3

_cell_length_a           24.9295
_cell_length_b           24.9295
_cell_length_c           11.1815
_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 0.40300 0.47381 0.02575
O O_11_1 0.42154 0.42154 0.00000
O O_11_2 0.46360 0.53640 0.08436
O O_12_1 0.33525 0.44048 0.10623
O O_13_1 0.49312 0.38941 0.10454
Si Si2 0.25832 0.38353 0.11183
O O_22_1 0.24836 0.35729 0.25000
O O_22_2 0.20106 0.40212 0.08748
O O_24_1 0.33019 0.25453 -0.01509
Si Si3 0.52853 0.35089 0.12477
O O_33_1 0.50553 0.31140 0.25000
O O_33_2 0.60202 0.39798 0.13156
O O_35_1 0.31043 0.51606 -0.00387
Si Si4 0.26727 0.18809 0.00000
O O_44_1 0.29403 0.14702 0.04739
O O_46_1 0.20581 0.17004 0.08660
O O_46_2 0.24202 0.17230 -0.13712
Si Si5 0.32942 0.55238 0.12512
O O_55_1 0.30976 0.51141 0.25000
O O_55_2 0.40295 0.59705 0.12620
O O_55_3 0.29712 0.59425 0.12764
Si Si6 0.14000 0.16854 0.12693
O O_66_1 0.12081 0.13303 0.25000
O O_66_2 0.07269 0.14538 0.05167

_iza_sc_Energy_eV_TO2 = 0.298322

_iza_sc_FrameworkDensity = 23.928003

_iza_sc_avgTD10 = 990.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 66 98 131 172 227 281 339 416 505 593 684 
1 4 10 22 41 66 96 131 174 225 283 349 421 500 587 682 
1 4 9 19 37 57 79 114 157 201 255 320 388 462 551 648 
1 4 9 18 33 54 84 123 168 220 276 337 403 472 556 653 
1 4 9 17 30 51 81 117 158 207 263 319 377 450 538 629 
1 4 9 17 30 52 83 119 164 218 274 335 404 477 552 636

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.8_{2}.8.8
4.7_{2}.4.8_{3}.6.8
4.8.4.8.4.8_{2}
4.4.4.7.6.8
4.4.4.8_{2}.6.8
4.4.4.8.6.12_{4}

#MMJT_TO_anneal_parms 61 24.929491916 11.181461179 0.402997274 0.473805490 0.025747636 0.258319753 0.383531597 0.111827505 0.528530087 0.350889646 0.124771950 0.267268378 0.188086596 0.000000101 0.329423021 0.552380453 0.125118018 0.140002991 0.168541314 0.126928450 0.421540747 0.536401868 0.084364556 0.335249141 0.440479141 0.106234113 0.493121357 0.389412252 0.104543556 0.248360065 0.357292717 0.402121455 0.087479144 0.330193612 0.254531467 -0.015091908 0.505531277 0.311397015 0.397976770 0.131564995 0.310431171 0.516058819 -0.003874476 0.147016644 0.047390778 0.205808541 0.170038618 0.086602858 0.242023009 0.172295017 -0.137117934 0.309764226 0.511410249 0.597048029 0.126200974 0.594247564 0.127642251 0.120807017 0.133025178 0.145382349 0.051669042 0.298322091
# 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 35 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 7 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5