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194_6_100838023 Dupes Run TOTOPOL

Structure Data

Name

194_6_100838023

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

13.348

UC volume (Å³)

10788.048

avg. TD₁₀

570

Lattice Parameters

33.321

11.219

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 29 40 55 76 98 119 148 183 211 236 274 328
VS T1	4.5.4.8_{3}.5.8
CS T2	1 4 9 17 29 44 58 69 85 111 140 172 212 251 279 305
VS T2	4.4.4.8.18_{108}.20_{18}
CS T3	1 4 10 19 28 38 54 77 107 139 162 176 196 235 292 358
VS T3	4.5_{2}.4.8.6.8
CS T4	1 4 9 15 23 36 51 65 82 105 133 163 194 229 266 304
VS T4	4.4.4.5.5.8_{2}
CS T5	1 4 9 15 22 33 48 66 88 111 133 158 188 222 262 309
VS T5	4.4.4.6.6.0
CS T6	1 4 9 15 23 35 49 65 88 119 149 171 191 220 266 328
VS T6	4.4.4.5_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
22.20	21.92	3.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100838023_bgbmin.cif
# energy = 0.226399
#FD = 13.35 T-atoms/1000 Angstroms^3

_cell_length_a           33.3214
_cell_length_b           33.3214
_cell_length_c           11.2193
_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 0.47689 0.42428 0.04222
O O_11_1 0.43864 0.43864 0.00000
O O_11_2 0.52963 0.47037 0.06783
O O_12_1 0.46025 0.37968 0.13281
O O_13_1 0.39264 0.47529 0.06353
Si Si2 0.45921 0.32706 0.12392
O O_22_1 0.43469 0.29996 0.25000
O O_24_1 0.51142 0.33500 0.12845
O O_25_1 0.29579 0.43512 0.00074
Si Si3 0.39677 0.51730 0.13273
O O_33_1 0.36960 0.49559 0.25000
O O_33_2 0.45068 0.54932 0.14266
O O_36_1 0.37571 0.54454 0.07769
Si Si4 0.56549 0.34828 0.12741
O O_44_1 0.57632 0.32878 0.25000
O O_44_2 0.59604 0.40396 0.13023
O O_46_1 0.33050 0.57809 -0.00235
Si Si5 0.26833 0.44595 0.11230
O O_55_1 0.27390 0.42958 0.25000
O O_55_2 0.21275 0.42550 0.08316
O O_56_1 0.29015 0.50079 0.11935
Si Si6 0.33400 0.55112 0.11587
O O_66_1 0.34135 0.57544 0.25000

_iza_sc_Energy_eV_TO2 = 0.226399

_iza_sc_FrameworkDensity = 13.348111

_iza_sc_avgTD10 = 569.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 28 38 54 77 107 139 162 176 196 235 292 358 
1 4 10 19 29 40 55 76 98 119 148 183 211 236 274 328 
1 4 9 15 23 35 49 65 88 119 149 171 191 220 266 328 
1 4 9 15 22 33 48 66 88 111 133 158 188 222 262 309 
1 4 9 17 29 44 58 69 85 111 140 172 212 251 279 305 
1 4 9 15 23 36 51 65 82 105 133 163 194 229 266 304

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.6.8
4.5.4.8_{3}.5.8
4.4.4.5_{2}.6.8
4.4.4.6.6.0
4.4.4.8.18_{108}.20_{18}
4.4.4.5.5.8_{2}

#MMJT_TO_anneal_parms 60 33.321398947 11.219295416 0.476889068 0.424284813 0.042224793 0.459213977 0.327064796 0.123916168 0.396769864 0.517298192 0.132733533 0.565488546 0.348281250 0.127412060 0.268329242 0.445946769 0.112301666 0.333996637 0.551121621 0.115872339 0.438641301 0.470372347 0.067828326 0.460248957 0.379678803 0.132809450 0.392635496 0.475292363 0.063526273 0.434686185 0.299955991 0.511424586 0.334996120 0.128454576 0.295787282 0.435124498 0.000740467 0.369601320 0.495590888 0.549315658 0.142657255 0.375713697 0.544543212 0.077694646 0.576317850 0.328783014 0.403959410 0.130231403 0.330496277 0.578087714 -0.002353039 0.273899708 0.429583311 0.425504857 0.083159877 0.290154833 0.500791465 0.119353175 0.341350494 0.575438532 0.226399319
# 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 7 4
# 2 26 2
# 2 34 2
# 2 0 5
# 3 26 3
# 3 34 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5