Viewer

194_6_103113563 Dupes Run TOTOPOL

Structure Data

Name

194_6_103113563

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.826

UC volume (Å³)

7263.364

avg. TD₁₀

767

Lattice Parameters

22.060

17.234

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 27 41 60 89 124 161 201 249 305 357 403 456
VS T1	4.4.4.8.4.8
CS T2	1 4 10 20 33 50 74 105 139 171 207 259 324 386 438 494
VS T2	4.4.6.8.6.8_{3}
CS T3	1 4 8 12 18 30 50 78 114 154 191 226 269 326 390 449
VS T3	4.4.4.6.4.8
CS T4	1 4 10 20 33 51 76 103 130 166 218 274 322 370 425 495
VS T4	4.4.6.8.8.8
CS T5	1 4 9 16 26 42 66 97 132 167 200 237 291 366 447 514
VS T5	4.4.4.6.6.6
CS T6	1 4 9 19 36 54 72 98 134 176 217 255 302 370 454 531
VS T6	4.6.4.8.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.62	2.36	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103113563_bgbmin.cif
# energy = 0.240192
#FD = 19.83 T-atoms/1000 Angstroms^3

_cell_length_a           22.0600
_cell_length_b           22.0600
_cell_length_c           17.2344
_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 0.39389 0.46243 0.00000
O O_11_1 0.38870 0.38870 0.00000
O O_11_2 0.46662 0.53338 0.03093
O O_12_1 0.31743 0.45446 0.01321
O O_13_1 0.39936 0.45551 -0.09657
Si Si2 0.27401 0.41191 0.08774
O O_22_1 0.18637 0.37273 0.07835
O O_23_1 0.31330 0.37023 0.12714
O O_24_1 0.29351 0.47170 0.14045
Si Si3 0.38332 0.36086 0.15460
O O_33_1 0.40016 0.37760 0.25000
O O_35_1 0.35317 0.27915 0.14101
Si Si4 0.33797 0.54594 0.16705
O O_44_1 0.35753 0.53114 0.25000
O O_44_2 0.40784 0.59216 0.11595
O O_44_3 0.29181 0.58361 0.17175
Si Si5 0.28266 0.20709 0.15809
O O_55_1 0.27604 0.19686 0.25000
O O_55_2 0.28880 0.14440 0.11813
O O_56_1 0.21181 0.20473 0.12717
Si Si6 0.13670 0.13837 0.15610
O O_66_1 0.13214 0.13834 0.25000
O O_66_2 0.07267 0.14535 0.11964
O O_66_3 0.13080 0.06540 0.12742

_iza_sc_Energy_eV_TO2 = 0.240192

_iza_sc_FrameworkDensity = 19.825545

_iza_sc_avgTD10 = 766.167

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 54 72 98 134 176 217 255 302 370 454 531 
1 4 10 20 33 50 74 105 139 171 207 259 324 386 438 494 
1 4 10 20 33 51 76 103 130 166 218 274 322 370 425 495 
1 4 9 16 26 42 66 97 132 167 200 237 291 366 447 514 
1 4 8 15 27 41 60 89 124 161 201 249 305 357 403 456 
1 4 8 12 18 30 50 78 114 154 191 226 269 326 390 449

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8_{2}
4.4.6.8.6.8_{3}
4.4.6.8.8.8
4.4.4.6.6.6
4.4.4.8.4.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 22.059969989 17.234428858 0.393894388 0.462432651 0.000000009 0.274012511 0.411911750 0.087736302 0.383316495 0.360858344 0.154599654 0.337966999 0.545943969 0.167051377 0.282659768 0.207085295 0.158089553 0.136699085 0.138374610 0.156096873 0.388695967 0.533375483 0.030933951 0.317432582 0.454455119 0.013214285 0.399359890 0.455506467 -0.096569276 0.372731975 0.078351588 0.313301718 0.370226067 0.127142198 0.293509721 0.471695768 0.140450614 0.400158329 0.377596936 0.353174964 0.279151902 0.141007810 0.357531121 0.531137963 0.592164809 0.115948647 0.583614844 0.171749221 0.276035894 0.196861975 0.144400200 0.118134099 0.211811448 0.204734657 0.127173221 0.132137411 0.138341358 0.145347578 0.119642577 0.065401392 0.127419408 0.240192279
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5