Viewer

194_6_100054954 Dupes Run TOTOPOL

Structure Data

Name

194_6_100054954

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.506

UC volume (Å³)

7022.324

avg. TD₁₀

836

Lattice Parameters

23.827

14.283

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 63 86 116 156 201 249 301 359 423 490
VS T1	4.4.4.6_{2}.6.12
CS T2	1 4 9 17 32 58 91 123 154 194 249 311 368 419 478 557
VS T2	4.4.4.6.6.8
CS T3	1 4 11 23 38 58 83 111 145 186 232 278 323 382 464 551
VS T3	4.6.6.6.6_{2}.8_{2}
CS T4	1 4 9 17 28 42 62 90 124 161 203 254 312 371 428 489
VS T4	4.4.4.6_{2}.8.12
CS T5	1 4 10 22 40 60 84 117 158 200 239 285 348 420 487 548
VS T5	4.6.4.6.8.8
CS T6	1 4 10 19 32 50 72 99 129 164 208 259 316 376 439 512
VS T6	4.6.4.6_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
6.22	4.21	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100054954_bgbmin.cif
# energy = 0.223757
#FD = 20.51 T-atoms/1000 Angstroms^3

_cell_length_a           23.8272
_cell_length_b           23.8272
_cell_length_c           14.2825
_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 0.39305 0.47351 0.00531
O O_11_1 0.41624 0.41624 0.00000
O O_11_2 0.45930 0.54070 0.00013
O O_12_1 0.35711 0.47701 0.10626
O O_13_1 0.34838 0.47752 -0.08174
Si Si2 0.28060 0.43485 0.14089
O O_22_1 0.27664 0.41012 0.25000
O O_22_2 0.23445 0.46889 0.12965
O O_24_1 0.25607 0.37778 0.06537
Si Si3 0.53148 0.33417 0.13701
O O_33_1 0.51934 0.33405 0.25000
O O_33_2 0.60534 0.39466 0.11493
O O_33_3 0.52516 0.26258 0.10962
Si Si4 0.31921 0.24671 0.00000
O O_44_1 0.30749 0.30749 0.00000
O O_45_1 0.32911 0.23280 0.09685
O O_46_1 0.26216 0.18650 -0.05493
Si Si5 0.26791 0.19732 0.15637
O O_55_1 0.28321 0.23736 0.25000
O O_55_2 0.26248 0.13124 0.16613
O O_56_1 0.19828 0.17647 0.11700
Si Si6 0.16091 0.21231 0.14188
O O_66_1 0.17779 0.24318 0.25000
O O_66_2 0.08294 0.16588 0.13172

_iza_sc_Energy_eV_TO2 = 0.223757

_iza_sc_FrameworkDensity = 20.506060

_iza_sc_avgTD10 = 834.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 84 117 158 200 239 285 348 420 487 548 
1 4 11 23 38 58 83 111 145 186 232 278 323 382 464 551 
1 4 9 17 32 58 91 123 154 194 249 311 368 419 478 557 
1 4 10 19 32 50 72 99 129 164 208 259 316 376 439 512 
1 4 9 17 28 42 62 90 124 161 203 254 312 371 428 489 
1 4 9 16 26 42 63 86 116 156 201 249 301 359 423 490

loop_
_iza_sc_VertexSymbols
4.6.4.6.8.8
4.6.6.6.6_{2}.8_{2}
4.4.4.6.6.8
4.6.4.6_{2}.6.6
4.4.4.6_{2}.8.12
4.4.4.6_{2}.6.12

#MMJT_TO_anneal_parms 60 23.827175350 14.282509477 0.393051328 0.473510212 0.005312542 0.280598038 0.434847152 0.140891624 0.531477825 0.334171487 0.137006098 0.319211656 0.246706213 0.000000593 0.267906227 0.197319714 0.156370133 0.160910397 0.212308907 0.141876399 0.416242911 0.540704403 0.000133649 0.357111308 0.477007234 0.106259564 0.348380939 0.477524470 -0.081738271 0.276640994 0.410123277 0.468892287 0.129648410 0.256066043 0.377782664 0.065372187 0.519344299 0.334051973 0.394664401 0.114928766 0.262580484 0.109618019 0.307489385 0.329113249 0.232798405 0.096854330 0.262164738 0.186496103 -0.054932830 0.283213472 0.237364950 0.131240908 0.166125578 0.198280840 0.176467267 0.117000067 0.177786748 0.243180896 0.165875548 0.131719686 0.223756776
# 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 37 2
# 3 7 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5