Viewer

194_6_100429876 Dupes Run TOTOPOL

Structure Data

Name

194_6_100429876

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

15.778

UC volume (Å³)

9126.927

avg. TD₁₀

759

Lattice Parameters

23.528

19.039

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 47 70 99 129 158 193 239 288 339 399 454
VS T1	4.5.4.5_{2}.4.8
CS T2	1 4 11 20 29 45 70 103 130 158 193 234 291 348 393 447
VS T2	4.8.5.8.5_{2}.12_{4}
CS T3	1 4 9 16 27 42 59 88 126 160 190 230 280 328 378 429
VS T3	4.5_{2}.4.6.4.8_{2}
CS T4	1 4 10 17 31 48 71 93 129 160 194 247 287 332 390 450
VS T4	4.4.5.5.5.8
CS T5	1 4 10 16 28 51 75 97 124 163 197 229 282 339 391 453
VS T5	4.5.4.12.5.6_{2}
CS T6	1 4 10 19 31 51 73 93 120 164 215 255 290 338 396 452
VS T6	4.6.4.6.6_{2}.16

Topological Spheres data

D_i	D_f	D_sf
11.39	7.83	5.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100429876_bgbmin.cif
# energy = 0.281098
#FD = 15.78 T-atoms/1000 Angstroms^3

_cell_length_a           23.5277
_cell_length_b           23.5277
_cell_length_c           19.0386
_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 0.41141 0.47376 0.04141
O O_11_1 0.44853 0.44853 0.00000
O O_11_2 0.45197 0.54803 0.01251
O O_12_1 0.42089 0.46893 0.12419
O O_13_1 0.41532 0.34630 -0.00619
Si Si2 0.38444 0.40690 0.17136
O O_22_1 0.41527 0.42147 0.25000
O O_23_1 0.39464 0.35051 0.13290
O O_24_1 0.30951 0.39360 0.17350
Si Si3 0.41098 0.31423 0.06854
O O_35_1 0.34857 0.23959 0.06358
O O_36_1 0.48557 0.32486 0.06935
Si Si4 0.26459 0.40836 0.11839
O O_44_1 0.20454 0.40907 0.16033
O O_45_1 0.23133 0.34175 0.06883
O O_46_1 0.30854 0.48377 0.07619
Si Si5 0.21040 0.29414 0.00000
O O_55_1 0.24413 0.24413 0.00000
O O_55_2 0.12847 0.25694 -0.00467
Si Si6 0.32949 0.53010 0.00066
O O_66_1 0.39317 0.60683 0.00533
O O_66_2 0.27243 0.54486 -0.01331

_iza_sc_Energy_eV_TO2 = 0.281098

_iza_sc_FrameworkDensity = 15.777515

_iza_sc_avgTD10 = 758.333

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 42 59 88 126 160 190 230 280 328 378 429 
1 4 11 20 29 45 70 103 130 158 193 234 291 348 393 447 
1 4 10 17 31 48 71 93 129 160 194 247 287 332 390 450 
1 4 9 18 31 47 70 99 129 158 193 239 288 339 399 454 
1 4 10 16 28 51 75 97 124 163 197 229 282 339 391 453 
1 4 10 19 31 51 73 93 120 164 215 255 290 338 396 452

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.4.8_{2}
4.8.5.8.5_{2}.12_{4}
4.4.5.5.5.8
4.5.4.5_{2}.4.8
4.5.4.12.5.6_{2}
4.6.4.6.6_{2}.16

#MMJT_TO_anneal_parms 58 23.527687936 19.038588773 0.411407097 0.473758643 0.041412023 0.384439998 0.406898734 0.171355110 0.410976549 0.314226398 0.068538937 0.264588489 0.408364198 0.118385426 0.210404151 0.294139938 0.000000593 0.329492490 0.530097213 0.000663791 0.448530075 0.548032762 0.012505486 0.420892349 0.468933105 0.124193051 0.415315235 0.346301289 -0.006188764 0.415268070 0.421473915 0.394635894 0.350512930 0.132900352 0.309509697 0.393595602 0.173500680 0.348567797 0.239587510 0.063582953 0.485568872 0.324861032 0.069351930 0.409070898 0.160332570 0.231325788 0.341747201 0.068826619 0.308539505 0.483766835 0.076187332 0.244130544 0.256938042 -0.004667044 0.606827586 0.005328213 0.544859291 -0.013310349 0.281098216
# 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 2
# 1 0 3
# 2 7 4
# 2 7 5
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 5 34 5
# 5 35 5