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194_5_3835223 Dupes Run TOTOPOL

Structure Data

Name

194_5_3835223

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

20.493

UC volume (Å³)

5270.181

avg. TD₁₀

819

Lattice Parameters

18.628

17.537

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 32 51 74 101 134 180 236 281 323 382 449 518
VS T1	3.6.4.6.4.10_{4}
CS T2	1 4 11 21 33 53 77 106 144 183 225 278 340 402 466 537
VS T2	4.6.6.6.6.10_{2}
CS T3	1 4 9 19 35 51 70 100 138 179 220 264 320 389 463 532
VS T3	4.4.4.6.10_{2}.12_{3}
CS T4	1 4 9 16 28 50 79 108 133 160 200 256 324 392 455 517
VS T4	4.4.4.6.6.10_{4}
CS T5	1 4 8 13 22 40 64 91 122 162 212 266 316 367 424 489
VS T5	3.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
7.11	0.98	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3835223_bgbmin.cif
# energy = 0.170281
#FD = 20.49 T-atoms/1000 Angstroms^3

_cell_length_a           18.6281
_cell_length_b           18.6281
_cell_length_c           17.5371
_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 0.37611 0.47436 0.00000
O O_11_1 0.42958 0.42958 0.00000
O O_11_2 0.43201 0.56799 0.03719
O O_12_1 0.28712 0.40996 0.03866
O O_13_1 0.48090 0.36146 0.09138
Si Si2 0.24025 0.31024 0.06236
O O_22_1 0.24882 0.24882 0.00000
O O_22_2 0.14078 0.28157 0.08444
O O_24_1 0.29960 0.30392 0.12852
Si Si3 0.51461 0.33811 0.16803
O O_33_1 0.48930 0.36327 0.25000
O O_33_2 0.61455 0.38545 0.16317
O O_33_3 0.47976 0.23988 0.16795
Si Si4 0.29225 0.21984 0.16542
O O_44_1 0.33220 0.23970 0.25000
O O_44_2 0.32013 0.16007 0.11806
O O_45_1 0.19801 0.16930 0.17384
Si Si5 0.14420 0.14291 0.25000
O O_55_1 0.09572 0.19145 0.25000
O O_55_2 0.08970 0.04485 0.25000

_iza_sc_Energy_eV_TO2 = 0.170281

_iza_sc_FrameworkDensity = 20.492504

_iza_sc_avgTD10 = 817.667

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 51 70 100 138 179 220 264 320 389 463 532 
1 4 11 21 33 53 77 106 144 183 225 278 340 402 466 537 
1 4 9 16 28 50 79 108 133 160 200 256 324 392 455 517 
1 4 8 17 32 51 74 101 134 180 236 281 323 382 449 518 
1 4 8 13 22 40 64 91 122 162 212 266 316 367 424 489

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{2}.12_{3}
4.6.6.6.6.10_{2}
4.4.4.6.6.10_{4}
3.6.4.6.4.10_{4}
3.6.4.6.4.6

#MMJT_TO_anneal_parms 46 18.628145189 17.537144317 0.376111460 0.474363446 0.000000012 0.240252106 0.310238354 0.062357278 0.514607188 0.338114937 0.168027567 0.292253359 0.219841720 0.165415267 0.144195673 0.142914774 0.429579433 0.567987102 0.037187679 0.287115975 0.409960825 0.038661434 0.480903670 0.361464941 0.091381007 0.248822248 0.281566017 0.084437785 0.299600475 0.303923260 0.128519639 0.489300701 0.363272074 0.385452528 0.163174608 0.239881065 0.167949174 0.332204973 0.239703748 0.160066374 0.118055906 0.198010630 0.169298947 0.173837245 0.191447625 0.044851804 0.170280519
# Graph Descriptor
# 194
# 5
# 0 0 0 0 10 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 34 2
# 2 37 2
# 3 26 3
# 3 37 3
# 3 0 4
# 4 16 4
# 4 18 4