Viewer

194_6_110242633 Dupes Run TOTOPOL

Structure Data

Name

194_6_110242633

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

17.417

UC volume (Å³)

8267.755

avg. TD₁₀

754

Lattice Parameters

16.371

35.621

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 50 73 102 134 171 218 274 333 386 440 508
VS T1	4.6.4.7.8.16_{2}
CS T2	1 4 9 16 24 35 51 76 110 149 190 233 284 345 411 480
VS T2	4.4.4.6.6.7
CS T3	1 4 9 18 28 37 56 87 122 156 194 248 313 377 435 496
VS T3	4.6.4.7.4.8
CS T4	1 4 9 17 28 43 63 90 124 162 203 248 302 362 424 491
VS T4	4.4.4.6.6.7
CS T5	1 4 9 16 26 40 57 79 111 153 198 241 291 361 448 529
VS T5	4.4.4.6.6.16_{4}
CS T6	1 4 10 22 39 58 77 100 138 191 246 293 333 381 447 527
VS T6	4.6.4.8_{2}.6.7_{2}

Topological Spheres data

D_i	D_f	D_sf
10.19	6.15	2.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110242633_bgbmin.cif
# energy = 0.284054
#FD = 17.42 T-atoms/1000 Angstroms^3

_cell_length_a           16.3711
_cell_length_b           16.3711
_cell_length_c           35.6206
_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 0.20042 0.20132 0.04536
O O_11_1 0.20501 0.20501 0.00000
O O_11_2 0.09835 0.19670 0.05686
O O_11_3 0.20228 0.10114 0.05697
O O_12_1 0.30076 0.30732 0.06014
Si Si2 0.37036 0.42725 0.07592
O O_22_1 0.48790 0.51210 0.06792
O O_23_1 0.30910 0.46240 0.05625
O O_24_1 0.35838 0.42273 0.12152
Si Si3 0.32801 0.50150 0.01420
O O_33_1 0.43687 0.56313 0.00957
O O_33_2 0.28425 0.56850 0.00811
O O_35_1 0.29979 0.43175 -0.02196
Si Si4 0.42637 0.38186 0.13513
O O_44_1 0.53232 0.46768 0.13715
O O_45_1 0.42272 0.30798 0.10339
O O_46_1 0.39939 0.33527 0.17680
Si Si5 0.48282 0.32553 0.06395
O O_55_1 0.57390 0.42610 0.06425
O O_55_2 0.53327 0.26664 0.06888
Si Si6 0.47149 0.33300 0.20794
O O_66_1 0.43145 0.32836 0.25000
O O_66_2 0.57470 0.42530 0.20434
O O_66_3 0.48058 0.24029 0.20111

_iza_sc_Energy_eV_TO2 = 0.284054

_iza_sc_FrameworkDensity = 17.416984

_iza_sc_avgTD10 = 753.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 58 77 100 138 191 246 293 333 381 447 527 
1 4 10 21 34 50 73 102 134 171 218 274 333 386 440 508 
1 4 9 17 28 43 63 90 124 162 203 248 302 362 424 491 
1 4 9 18 28 37 56 87 122 156 194 248 313 377 435 496 
1 4 9 16 24 35 51 76 110 149 190 233 284 345 411 480 
1 4 9 16 26 40 57 79 111 153 198 241 291 361 448 529

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.7_{2}
4.6.4.7.8.16_{2}
4.4.4.6.6.7
4.6.4.7.4.8
4.4.4.6.6.7
4.4.4.6.6.16_{4}

#MMJT_TO_anneal_parms 61 16.371128995 35.620634664 0.200418800 0.201316197 0.045355174 0.370358839 0.427245650 0.075923299 0.328011401 0.501496088 0.014199916 0.426365452 0.381859676 0.135127982 0.482820540 0.325526778 0.063945153 0.471490934 0.332996852 0.207938153 0.205005915 0.196696795 0.056862360 0.101142448 0.056971838 0.300756853 0.307324343 0.060135777 0.512100787 0.067918468 0.309097707 0.462401700 0.056251320 0.358381858 0.422728481 0.121518741 0.563127692 0.009574156 0.568502053 0.008105820 0.299792023 0.431746830 -0.021960260 0.467681297 0.137154898 0.422724930 0.307981633 0.103385379 0.399390269 0.335271693 0.176799585 0.426096438 0.064247265 0.266636449 0.068878359 0.431454500 0.328363278 0.425300795 0.204342294 0.240289546 0.201106312 0.284053538
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 2 7 4
# 3 34 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5