Viewer

194_6_99217825 Dupes Run TOTOPOL

Structure Data

Name

194_6_99217825

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

21.511

UC volume (Å³)

6694.274

avg. TD₁₀

843

Lattice Parameters

23.211

14.347

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 73 101 134 174 221 273 329 390 457 528
VS T1	4.4.4.6.6.8
CS T2	1 4 9 19 34 52 77 109 145 184 228 278 330 390 459 527
VS T2	4.4.4.8_{3}.8.8_{2}
CS T3	1 4 9 18 34 55 78 107 145 187 228 275 338 407 468 529
VS T3	4.4.4.8_{2}.10.12
CS T4	1 4 9 18 33 53 77 105 137 174 218 270 329 394 461 529
VS T4	4.4.4.8_{2}.8.12
CS T5	1 4 10 20 34 51 71 99 134 173 219 269 323 384 449 517
VS T5	4.6.4.8_{4}.6.8
CS T6	1 4 9 18 32 51 79 113 145 182 231 283 332 387 463 558
VS T6	4.4.4.8_{3}.8.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_99217825_bgbmin.cif
# energy = 0.331822
#FD = 21.51 T-atoms/1000 Angstroms^3

_cell_length_a           23.2114
_cell_length_b           23.2114
_cell_length_c           14.3473
_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 0.47357 0.40571 0.00000
O O_11_1 0.39966 0.39966 0.00000
O O_11_2 0.52511 0.47489 -0.04458
O O_12_1 0.48762 0.40195 0.11055
O O_13_1 0.36620 0.49658 0.07500
Si Si2 0.51508 0.35532 0.13643
O O_22_1 0.50450 0.33826 0.25000
O O_22_2 0.59700 0.40300 0.11037
O O_24_1 0.29092 0.46278 -0.06819
Si Si3 0.30092 0.46532 0.14072
O O_33_1 0.32137 0.47628 0.25000
O O_33_2 0.24270 0.48541 0.11665
O O_34_1 0.27835 0.39270 0.10950
Si Si4 0.25966 0.39243 0.00000
O O_44_1 0.18466 0.36933 0.01042
O O_45_1 0.25624 0.33032 -0.06057
Si Si5 0.25296 0.19366 0.06610
O O_55_1 0.20922 0.20922 0.00000
O O_55_2 0.24631 0.12316 0.03789
O O_56_1 0.20890 0.18433 0.15586
Si Si6 0.12747 0.12662 0.14540
O O_66_1 0.10687 0.10705 0.25000
O O_66_2 0.07558 0.15116 0.10585
O O_66_3 0.11745 0.05873 0.09425

_iza_sc_Energy_eV_TO2 = 0.331822

_iza_sc_FrameworkDensity = 21.510923

_iza_sc_avgTD10 = 841.833

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 79 113 145 182 231 283 332 387 463 558 
1 4 9 18 33 53 77 105 137 174 218 270 329 394 461 529 
1 4 9 18 34 55 78 107 145 187 228 275 338 407 468 529 
1 4 9 19 34 52 77 109 145 184 228 278 330 390 459 527 
1 4 10 20 34 51 71 99 134 173 219 269 323 384 449 517 
1 4 9 17 30 49 73 101 134 174 221 273 329 390 457 528

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{3}
4.4.4.8_{2}.8.12
4.4.4.8_{2}.10.12
4.4.4.8_{3}.8.8_{2}
4.6.4.8_{4}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 23.211410469 14.347286055 0.473570917 0.405709786 0.000000948 0.515082603 0.355316633 0.136428561 0.300917588 0.465315669 0.140722501 0.259659571 0.392432692 0.000000065 0.252959731 0.193659717 0.066098606 0.127474514 0.126619827 0.145403984 0.399657271 0.474885029 -0.044578173 0.487623291 0.401954636 0.110551700 0.366195132 0.496582385 0.075001629 0.504500700 0.338261730 0.403002648 0.110365837 0.290915956 0.462779337 -0.068189651 0.321365854 0.476280238 0.485409739 0.116652526 0.278353222 0.392699579 0.109499075 0.369325998 0.010423292 0.256240677 0.330324450 -0.060574010 0.209220706 0.123156414 0.037894644 0.208904119 0.184327600 0.155864132 0.106867500 0.107045984 0.151163101 0.105852298 0.058727255 0.094248267 0.331821792
# 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 34 1
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5