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194_6_100198848 Dupes Run TOTOPOL

Structure Data

Name

194_6_100198848

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.517

UC volume (Å³)

6692.529

avg. TD₁₀

827

Lattice Parameters

23.622

13.849

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 17 28 50 81 115 150 191 242 298 354 417 496
VS T1	4.4.4.4.6.8
CS T2	1 4 10 22 37 52 72 105 151 193 228 276 348 436 517 576
VS T2	4.6.4.7_{2}.8.20_{2}
CS T3	1 4 9 17 29 48 76 109 148 192 236 287 347 406 465 535
VS T3	4.4.4.6.12.22_{4}
CS T4	1 4 9 16 27 44 66 92 125 168 220 274 326 386 466 560
VS T4	4.4.4.6.6.8
CS T5	1 4 10 21 37 59 85 109 139 187 248 310 364 414 481 572
VS T5	4.7_{2}.4.8_{2}.6.6
CS T6	1 4 9 18 32 51 78 113 149 187 240 300 351 404 470 548
VS T6	4.4.4.6.7.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.96	3.90	1.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100198848_bgbmin.cif
# energy = 0.275319
#FD = 21.52 T-atoms/1000 Angstroms^3

_cell_length_a           23.6223
_cell_length_b           23.6223
_cell_length_c           13.8489
_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 0.39284 0.46912 0.02377
O O_11_1 0.41622 0.41622 0.00000
O O_11_2 0.46047 0.53953 0.05443
O O_12_1 0.33407 0.43443 0.11272
O O_13_1 0.48119 0.35739 0.07297
Si Si2 0.25667 0.37488 0.13621
O O_22_1 0.25314 0.35284 0.25000
O O_22_2 0.19607 0.39213 0.11710
O O_24_1 0.31730 0.25038 -0.06321
Si Si3 0.53760 0.33622 0.06171
O O_33_1 0.60797 0.39203 0.10750
O O_33_2 0.51805 0.25903 0.08690
O O_35_1 0.54201 0.34647 -0.05091
Si Si4 0.26205 0.19050 0.00000
O O_44_1 0.29411 0.14705 0.00826
O O_46_1 0.25531 0.20463 0.11323
O O_46_2 0.15230 0.19427 0.06812
Si Si5 0.33525 0.55342 0.15871
O O_55_1 0.36079 0.52726 0.25000
O O_55_2 0.36921 0.63079 0.16066
O O_55_3 0.25893 0.51787 0.16087
Si Si6 0.18040 0.15724 0.13702
O O_66_1 0.16600 0.16359 0.25000
O O_66_2 0.15990 0.07995 0.11033

_iza_sc_Energy_eV_TO2 = 0.275319

_iza_sc_FrameworkDensity = 21.516518

_iza_sc_avgTD10 = 825.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 37 52 72 105 151 193 228 276 348 436 517 576 
1 4 10 21 37 59 85 109 139 187 248 310 364 414 481 572 
1 4 9 16 27 44 66 92 125 168 220 274 326 386 466 560 
1 4 9 18 32 51 78 113 149 187 240 300 351 404 470 548 
1 4 8 12 17 28 50 81 115 150 191 242 298 354 417 496 
1 4 9 17 29 48 76 109 148 192 236 287 347 406 465 535

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.8.20_{2}
4.7_{2}.4.8_{2}.6.6
4.4.4.6.6.8
4.4.4.6.7.8_{2}
4.4.4.4.6.8
4.4.4.6.12.22_{4}

#MMJT_TO_anneal_parms 61 23.622331908 13.848869849 0.392840623 0.469122177 0.023766916 0.256670171 0.374882891 0.136210198 0.537600701 0.336218196 0.061705548 0.262049248 0.190499810 0.000000257 0.335247840 0.553416547 0.158714766 0.180402234 0.157239774 0.137022577 0.416224264 0.539529769 0.054428241 0.334074593 0.434427746 0.112721990 0.481194382 0.357385570 0.072965498 0.253140055 0.352837053 0.392131387 0.117100905 0.317300630 0.250380329 -0.063211416 0.392034774 0.107503551 0.259027223 0.086899228 0.542007346 0.346471063 -0.050907773 0.147054237 0.008264940 0.255305045 0.204626573 0.113228816 0.152300542 0.194273158 0.068118605 0.360789428 0.527259783 0.630788166 0.160659315 0.517865550 0.160867632 0.165996697 0.163593984 0.079948768 0.110325654 0.275319359
# 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 34 2
# 2 37 2
# 2 7 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 37 5