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194_6_100624121 Dupes Run TOTOPOL

Structure Data

Name

194_6_100624121

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

17.470

UC volume (Å³)

8242.745

avg. TD₁₀

736

Lattice Parameters

23.286

17.552

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 28 45 68 95 119 142 179 226 273 327 382 438
VS T1	4.4.4.5.5.8_{2}
CS T2	1 4 10 21 36 52 70 92 119 157 206 255 301 345 387 439
VS T2	4.5.4.6.8.18
CS T3	1 4 10 20 32 48 70 95 126 158 190 239 296 344 396 455
VS T3	4.4.5.6.8.18
CS T4	1 4 9 16 26 39 56 82 117 153 184 214 252 305 372 441
VS T4	4.4.4.6.6.6
CS T5	1 4 10 19 32 50 70 93 121 153 190 235 284 331 384 449
VS T5	4.6.4.8.5.6
CS T6	1 4 10 20 32 47 69 96 125 155 191 234 284 345 408 459
VS T6	4.4.6.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
12.94	12.46	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100624121_bgbmin.cif
# energy = 0.210062
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           23.2864
_cell_length_b           23.2864
_cell_length_c           17.5524
_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 0.44784 0.42814 0.06880
O O_11_1 0.39587 0.39587 0.00000
O O_11_2 0.49118 0.50882 0.06981
O O_12_1 0.41510 0.40357 0.15271
O O_13_1 0.39812 0.49160 -0.04079
Si Si2 0.34645 0.33639 0.16221
O O_22_1 0.34080 0.30935 0.25000
O O_24_1 0.28441 0.35290 0.14498
O O_25_1 0.35473 0.28721 0.09779
Si Si3 0.36066 0.51325 0.01856
O O_33_1 0.40298 0.59702 0.01844
O O_34_1 0.34553 0.48174 0.10642
O O_35_1 0.29081 0.46818 -0.02435
Si Si4 0.28219 0.42368 0.15934
O O_44_1 0.29729 0.44303 0.25000
O O_44_2 0.20849 0.41698 0.13825
Si Si5 0.41835 0.27168 0.09900
O O_55_1 0.38870 0.19435 0.11917
O O_56_1 0.46688 0.31476 0.16504
Si Si6 0.54315 0.33314 0.16374
O O_66_1 0.56019 0.33337 0.25000
O O_66_2 0.59312 0.40688 0.13153
O O_66_3 0.55368 0.27684 0.12166

_iza_sc_Energy_eV_TO2 = 0.210062

_iza_sc_FrameworkDensity = 17.469925

_iza_sc_avgTD10 = 734.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 45 68 95 119 142 179 226 273 327 382 438 
1 4 10 20 32 48 70 95 126 158 190 239 296 344 396 455 
1 4 10 19 32 50 70 93 121 153 190 235 284 331 384 449 
1 4 10 21 36 52 70 92 119 157 206 255 301 345 387 439 
1 4 10 20 32 47 69 96 125 155 191 234 284 345 408 459 
1 4 9 16 26 39 56 82 117 153 184 214 252 305 372 441

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.8_{2}
4.4.5.6.8.18
4.6.4.8.5.6
4.5.4.6.8.18
4.4.6.6.6.8_{2}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 60 23.286368818 17.552431144 0.447843733 0.428135583 0.068798300 0.346453973 0.336386506 0.162209739 0.360657615 0.513252826 0.018564239 0.282193256 0.423680077 0.159338024 0.418351519 0.271683425 0.099001436 0.543153289 0.333135419 0.163742473 0.395868034 0.508819995 0.069807162 0.415096437 0.403565875 0.152713966 0.398124388 0.491603661 -0.040789477 0.340804508 0.309345619 0.284409273 0.352902923 0.144976986 0.354730150 0.287211716 0.097788583 0.597018436 0.018444955 0.345526629 0.481742162 0.106415022 0.290813515 0.468183863 -0.024350316 0.297294459 0.443029295 0.416977720 0.138247614 0.194348374 0.119166630 0.466882433 0.314757950 0.165042249 0.560185104 0.333369159 0.406883684 0.131531743 0.276840622 0.121664242 0.210062295
# 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 34 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5