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191_5_267582 Dupes Run TOTOPOL

Structure Data

Name

191_5_267582

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

25.644

UC volume (Å³)

3743.506

avg. TD₁₀

970

Lattice Parameters

21.253

9.570

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 60 85 118 166 225 292 371 457 538 614 701
VS T1	4.10_{2}.4.10_{2}.6.12
CS T2	1 4 10 22 41 64 89 120 164 220 283 359 449 537 615 690
VS T2	4.8.4.8.8.12
CS T3	1 4 9 17 30 52 85 124 164 204 248 308 393 498 611 720
VS T3	4.4.4.8.6.6
CS T4	1 4 9 17 30 52 85 125 168 210 250 299 372 474 596 721
VS T4	4.4.4.6.8_{2}.8_{2}
CS T5	1 4 9 18 33 54 84 125 170 213 258 313 387 484 595 706
VS T5	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_267582_bgbmin.cif
# energy = 0.999999
#FD = 25.64 T-atoms/1000 Angstroms^3

_cell_length_a           21.2530
_cell_length_b           21.2530
_cell_length_c           9.5699
_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 0.51697 0.16198 0.14050
O O_11_1 0.54108 0.20163 0.00000
O O_11_2 0.59961 0.19922 0.22496
O O_12_1 0.43557 0.15831 0.15632
O O_13_1 0.47960 0.07814 0.14134
Si Si2 0.34430 0.08344 0.16090
O O_22_1 0.31020 0.08817 0.00000
O O_22_2 0.33373 0.00000 0.15623
O O_24_1 0.30214 0.08368 0.33049
Si Si3 0.47202 0.07587 0.31196
O O_33_1 0.54605 0.09209 0.37463
O O_33_2 0.41869 0.00000 0.36137
O O_35_1 0.44140 0.11999 0.39075
Si Si4 0.26912 0.07236 0.50000
O O_44_1 0.19546 0.00000 0.50000
O O_44_2 0.22587 0.11293 0.50000
Si Si5 0.37759 0.10172 0.50000
O O_55_1 0.31513 0.00000 0.50000
O O_55_2 0.36894 0.18447 0.50000

_iza_sc_Energy_eV_TO2 = 0.999999

_iza_sc_FrameworkDensity = 25.644265

_iza_sc_avgTD10 = 969.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 52 85 125 168 210 250 299 372 474 596 721 
1 4 9 18 33 54 84 125 170 213 258 313 387 484 595 706 
1 4 9 17 30 52 85 124 164 204 248 308 393 498 611 720 
1 4 10 22 41 64 89 120 164 220 283 359 449 537 615 690 
1 4 10 21 38 60 85 118 166 225 292 371 457 538 614 701

loop_
_iza_sc_VertexSymbols
4.4.4.6.8_{2}.8_{2}
4.4.4.8.6.8
4.4.4.8.6.6
4.8.4.8.8.12
4.10_{2}.4.10_{2}.6.12

#MMJT_TO_anneal_parms 43 21.253034325 9.569923278 0.516971349 0.161984391 0.140503000 0.344304037 0.083435554 0.160901560 0.472020971 0.075867335 0.311957217 0.269119900 0.072360185 0.377594589 0.101719413 0.541078101 0.201631260 0.199220244 0.224957321 0.435569454 0.158308756 0.156320146 0.479597690 0.078137613 0.141337786 0.310202759 0.088170580 0.333729337 0.156228245 0.302139779 0.083682798 0.330494789 0.092092128 0.374625800 0.418691139 0.361367867 0.441398002 0.119992040 0.390745565 0.195462310 0.112934075 0.315130181 0.184472286 0.999999204
# Graph Descriptor
# 191
# 5
# 0 0 0 15 15 
# 14
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 49 1
# 1 0 3
# 2 46 2
# 2 49 2
# 2 0 4
# 3 12 3
# 3 24 3
# 4 12 4
# 4 24 4