Viewer

194_6_100593458 Dupes Run TOTOPOL

Structure Data

Name

194_6_100593458

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

17.814

UC volume (Å³)

8083.369

avg. TD₁₀

850

Lattice Parameters

24.854

15.110

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 56 77 107 140 173 214 264 327 397 457 510
VS T1	4.5.4.8_{2}.6.6_{2}
CS T2	1 4 9 19 36 56 77 104 143 183 225 273 321 382 452 523
VS T2	4.5.4.5.4.8
CS T3	1 4 11 22 36 51 72 107 138 174 227 273 326 383 441 513
VS T3	4.5_{2}.5.6.5.8
CS T4	1 4 10 20 34 53 75 103 138 182 235 293 351 407 458 510
VS T4	4.6.4.6.6_{2}.16
CS T5	1 4 11 21 34 54 76 101 139 179 225 282 338 397 456 514
VS T5	4.8_{2}.5.6.5_{2}.8_{4}
CS T6	1 4 12 22 35 56 80 109 141 177 221 270 328 385 449 519
VS T6	5.8.5_{2}.6.6.8

Topological Spheres data

D_i	D_f	D_sf
11.97	11.33	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100593458_bgbmin.cif
# energy = 0.258840
#FD = 17.81 T-atoms/1000 Angstroms^3

_cell_length_a           24.8543
_cell_length_b           24.8543
_cell_length_c           15.1098
_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 0.47373 0.40705 0.01967
O O_11_1 0.45226 0.45226 0.00000
O O_11_2 0.54411 0.45589 0.05931
O O_12_1 0.41269 0.37315 0.08432
O O_13_1 0.46888 0.38144 -0.08124
Si Si2 0.35787 0.33550 0.15456
O O_22_1 0.37976 0.36888 0.25000
O O_24_1 0.28249 0.32204 0.13250
O O_25_1 0.36549 0.27518 0.15358
Si Si3 0.34213 0.48389 0.15173
O O_33_1 0.37438 0.50312 0.25000
O O_34_1 0.27387 0.42460 0.16063
O O_36_1 0.33517 0.53805 0.10754
Si Si4 0.23825 0.35766 0.11421
O O_44_1 0.16221 0.32442 0.14210
O O_45_1 0.24109 0.36879 0.00967
Si Si5 0.40885 0.26320 0.07971
O O_55_1 0.41471 0.20735 0.12042
O O_56_1 0.31839 0.48062 -0.05685
Si Si6 0.33292 0.54365 0.00000
O O_66_1 0.39697 0.60303 -0.03306
O O_66_2 0.27964 0.55929 -0.02411

_iza_sc_Energy_eV_TO2 = 0.258840

_iza_sc_FrameworkDensity = 17.814365

_iza_sc_avgTD10 = 849.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 51 72 107 138 174 227 273 326 383 441 513 
1 4 12 22 35 56 80 109 141 177 221 270 328 385 449 519 
1 4 11 21 34 54 76 101 139 179 225 282 338 397 456 514 
1 4 10 20 36 56 77 107 140 173 214 264 327 397 457 510 
1 4 9 19 36 56 77 104 143 183 225 273 321 382 452 523 
1 4 10 20 34 53 75 103 138 182 235 293 351 407 458 510

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6.5.8
5.8.5_{2}.6.6.8
4.8_{2}.5.6.5_{2}.8_{4}
4.5.4.8_{2}.6.6_{2}
4.5.4.5.4.8
4.6.4.6.6_{2}.16

#MMJT_TO_anneal_parms 59 24.854254899 15.109845499 0.473730245 0.407054323 0.019665135 0.357865801 0.335501178 0.154561745 0.342131228 0.483888633 0.151727715 0.238254358 0.357660777 0.114207531 0.408849230 0.263200735 0.079709814 0.332920962 0.543647535 0.000000667 0.452264631 0.455887437 0.059312199 0.412693736 0.373152115 0.084321873 0.468880859 0.381442868 -0.081243479 0.379761689 0.368883271 0.282488144 0.322044688 0.132504414 0.365487783 0.275175408 0.153581508 0.374379586 0.503121013 0.273871790 0.424603268 0.160629528 0.335169835 0.538047435 0.107544240 0.324421594 0.142095364 0.241092954 0.368789319 0.009667616 0.207353420 0.120423097 0.318385884 0.480622904 -0.056846827 0.603029561 -0.033062116 0.559289521 -0.024112999 0.258839844
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 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 0 3
# 2 0 5
# 3 35 3
# 3 7 4
# 4 37 4
# 4 7 5
# 5 34 5
# 5 35 5