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191_6_558937s Dupes Run TOTOPOL

Structure Data

Name

191_6_558937s

Type Code

MOZ

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.036

UC volume (Å³)

6339.652

avg. TD₁₀

758

Lattice Parameters

31.475

7.389

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 72 101 130 158 190 227 270 325 388 451
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 31 53 78 100 122 151 190 237 287 339 396 450
VS T2	4.4.4.6.6.8
CS T3	1 4 9 17 29 46 70 100 130 155 179 215 271 337 396 443
VS T3	4.4.4.6.6.8
CS T4	1 4 10 21 35 49 66 90 121 157 195 233 274 321 371 422
VS T4	4.8_{3}.4.8_{3}.6.12
CS T5	1 4 10 21 35 51 71 94 124 163 204 243 284 331 377 426
VS T5	4.8.4.8.6.8
CS T6	1 4 10 21 34 46 64 92 127 169 211 245 272 300 354 440
VS T6	4.8_{3}.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
9.76	7.33	3.78

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_558937s_bgbmin.cif
# energy = 0.007344
#FD = 17.04 T-atoms/1000 Angstroms^3

_cell_length_a           31.4750
_cell_length_b           31.4750
_cell_length_c           7.3893
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28981 0.09588 0.28654
O O_11_1 0.28109 0.08328 0.50000
O O_11_2 0.30535 0.15267 0.25353
O O_12_1 0.33322 0.08670 0.21462
O O_14_1 0.23969 0.06048 0.17915
Si Si2 0.38633 0.09697 0.28507
O O_22_1 0.38365 0.08601 0.50000
O O_23_1 0.42713 0.15362 0.24601
O O_25_1 0.40088 0.06112 0.17958
Si Si3 0.48391 0.19392 0.28536
O O_33_1 0.49487 0.19614 0.50000
O O_33_2 0.49470 0.24735 0.21673
O O_36_1 0.51936 0.17895 0.17933
Si Si4 0.20753 0.05440 0.00000
O O_44_1 0.15935 0.00000 0.00000
O O_44_2 0.19066 0.09533 0.00000
Si Si5 0.42658 0.05463 0.00000
O O_55_1 0.41978 0.00000 0.00000
O O_56_1 0.48444 0.09509 0.00000
Si Si6 0.52535 0.15284 0.00000
O O_66_1 0.57940 0.15881 0.00000

_iza_sc_Energy_eV_TO2 = 0.007344

_iza_sc_FrameworkDensity = 17.035558

_iza_sc_avgTD10 = 757.111

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 70 100 130 155 179 215 271 337 396 443 
1 4 9 17 29 47 72 101 130 158 190 227 270 325 388 451 
1 4 9 17 31 53 78 100 122 151 190 237 287 339 396 450 
1 4 10 21 35 49 66 90 121 157 195 233 274 321 371 422 
1 4 10 21 34 46 64 92 127 169 211 245 272 300 354 440 
1 4 10 21 35 51 71 94 124 163 204 243 284 331 377 426

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.4.6.6.8
4.4.4.6.6.8
4.8_{3}.4.8_{3}.6.12
4.8_{3}.4.8_{3}.6.8
4.8.4.8.6.8

#MMJT_TO_anneal_parms 48 31.474973519 7.389346112 0.289814286 0.095882376 0.286542091 0.386334708 0.096973426 0.285066572 0.483907856 0.193918514 0.285358444 0.207527926 0.054403421 0.426581336 0.054634592 0.525347517 0.152838638 0.281088100 0.083278724 0.152673003 0.253525836 0.333217599 0.086701493 0.214623410 0.239685598 0.060478695 0.179151632 0.383651712 0.086010795 0.427126025 0.153617744 0.246013272 0.400876114 0.061118666 0.179582978 0.494872496 0.196143866 0.247350349 0.216731275 0.519362243 0.178951354 0.179328626 0.159346498 0.095330394 0.419783736 0.484437356 0.095091549 0.158805831 0.007343916
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 15
# 0 34 0
# 0 47 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 47 2
# 2 0 5
# 3 11 3
# 3 23 3
# 4 11 4
# 4 0 5
# 5 21 5