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194_6_100575198 Dupes Run TOTOPOL

Structure Data

Name

194_6_100575198

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.023

UC volume (Å³)

7569.805

avg. TD₁₀

892

Lattice Parameters

24.165

14.969

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 34 53 77 104 138 179 227 287 350 407 466 535
VS T1	4.4.4.6.8.8_{2}
CS T2	1 4 11 22 36 57 85 117 157 206 255 299 348 413 490 571
VS T2	4.5_{2}.6.8.6.8
CS T3	1 4 10 17 32 51 78 115 150 185 240 297 355 414 474 545
VS T3	4.5.4.5.5.6
CS T4	1 4 10 18 32 55 82 115 148 184 235 293 356 428 491 549
VS T4	4.5_{2}.4.8.6.8
CS T5	1 4 10 20 31 47 72 100 139 186 231 286 342 394 457 526
VS T5	4.6.4.8.6.6
CS T6	1 4 11 23 39 57 84 122 162 200 241 298 366 431 497 576
VS T6	4.5.5.8.5.8

Topological Spheres data

D_i	D_f	D_sf
8.84	5.27	3.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100575198_bgbmin.cif
# energy = 0.232400
#FD = 19.02 T-atoms/1000 Angstroms^3

_cell_length_a           24.1649
_cell_length_b           24.1649
_cell_length_c           14.9687
_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 0.47861 0.39952 0.00986
O O_11_1 0.44253 0.44253 0.00000
O O_11_2 0.55048 0.44952 0.04647
O O_12_1 0.43769 0.34818 0.08919
O O_13_1 0.48824 0.36272 -0.08103
Si Si2 0.37327 0.30486 0.15161
O O_22_1 0.39598 0.29510 0.25000
O O_24_1 0.32327 0.33136 0.16338
O O_25_1 0.32767 0.23882 0.10202
Si Si3 0.29368 0.45440 0.13847
O O_33_1 0.30312 0.45042 0.25000
O O_33_2 0.23886 0.47771 0.11883
O O_34_1 0.26831 0.38747 0.08980
Si Si4 0.28493 0.33130 0.07626
O O_44_1 0.33457 0.33457 0.00000
O O_46_1 0.21594 0.27160 0.05493
Si Si5 0.26294 0.18737 0.15089
O O_55_1 0.28484 0.19254 0.25000
O O_55_2 0.23946 0.11973 0.10693
O O_56_1 0.20167 0.19483 0.15776
Si Si6 0.16511 0.20326 0.08043
O O_66_1 0.15356 0.15356 0.00000
O O_66_2 0.09948 0.19896 0.11429

_iza_sc_Energy_eV_TO2 = 0.232400

_iza_sc_FrameworkDensity = 19.023052

_iza_sc_avgTD10 = 891.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 57 84 122 162 200 241 298 366 431 497 576 
1 4 10 18 32 55 82 115 148 184 235 293 356 428 491 549 
1 4 11 22 36 57 85 117 157 206 255 299 348 413 490 571 
1 4 10 17 32 51 78 115 150 185 240 297 355 414 474 545 
1 4 9 19 34 53 77 104 138 179 227 287 350 407 466 535 
1 4 10 20 31 47 72 100 139 186 231 286 342 394 457 526

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.8
4.5_{2}.4.8.6.8
4.5_{2}.6.8.6.8
4.5.4.5.5.6
4.4.4.6.8.8_{2}
4.6.4.8.6.6

#MMJT_TO_anneal_parms 58 24.164865080 14.968659659 0.478607477 0.399523329 0.009859652 0.373273982 0.304860406 0.151612955 0.293681666 0.454403820 0.138469543 0.284926601 0.331298048 0.076259134 0.262937008 0.187368527 0.150894333 0.165110904 0.203258743 0.080429505 0.442526941 0.449519986 0.046468575 0.437691134 0.348183560 0.089187631 0.488235128 0.362715147 -0.081027968 0.395984742 0.295097030 0.323274450 0.331363750 0.163376180 0.327671161 0.238823421 0.102022065 0.303117226 0.450423165 0.477710895 0.118828104 0.268311360 0.387472698 0.089795394 0.334570466 0.215941492 0.271603432 0.054927797 0.284836335 0.192535580 0.119730726 0.106928941 0.201666627 0.194829549 0.157761990 0.153557461 0.198960803 0.114287407 0.232400161
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5