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229_5_6890218 Dupes Run TOTOPOL

Structure Data

Name

229_5_6890218

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.201

UC volume (Å³)

20688.391

avg. TD₁₀

891

Lattice Parameters

27.452

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 83 115 148 189 236 287 346 412 478 544
VS T1	4.4.4.10_{2}.6.8
CS T2	1 4 9 18 35 60 85 108 140 186 241 299 357 416 476 539
VS T2	4.4.4.6.8_{2}.12_{4}
CS T3	1 4 9 18 34 57 84 114 149 190 235 281 332 395 471 554
VS T3	4.4.4.8.6.8
CS T4	1 4 9 17 31 54 84 117 151 186 226 275 334 401 473 548
VS T4	4.4.4.10.6.8
CS T5	1 4 10 21 36 56 84 115 149 191 237 290 352 413 476 546
VS T5	4.4.6.8_{2}.8.10_{2}

Topological Spheres data

D_i	D_f	D_sf
11.83	2.44	2.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_6890218_bgbmin.cif
# energy = 0.209878
#FD = 23.20 T-atoms/1000 Angstroms^3

_cell_length_a           27.4521
_cell_length_b           27.4521
_cell_length_c           27.4521
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44805 0.31825 0.05137
O O_11_1 0.44482 0.35109 0.00000
O O_11_2 0.45068 0.21048 0.00000
O O_12_1 0.40202 0.28124 0.05031
O O_13_1 0.44657 0.34479 0.10528
Si Si2 0.34527 0.26699 0.05099
O O_22_1 0.33185 0.23951 0.00000
O O_22_2 0.31787 0.31787 0.05232
O O_24_1 0.32880 0.23626 0.09971
Si Si3 0.34209 0.12686 0.04759
O O_33_1 0.34491 0.09253 0.00000
O O_33_2 0.40625 0.40625 0.16213
O O_35_1 0.28820 0.15698 0.04650
Si Si4 0.29078 0.21619 0.14197
O O_44_1 0.25876 0.25876 0.16870
O O_44_2 0.31808 0.17820 0.17820
O O_45_1 0.25069 0.18524 0.11918
Si Si5 0.23464 0.15514 0.07680
O O_55_1 0.18710 0.18710 0.05437
O O_55_2 0.22170 0.10065 0.10065

_iza_sc_Energy_eV_TO2 = 0.209878

_iza_sc_FrameworkDensity = 23.201479

_iza_sc_avgTD10 = 890.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 60 85 108 140 186 241 299 357 416 476 539 
1 4 9 17 30 52 83 115 148 189 236 287 346 412 478 544 
1 4 10 21 36 56 84 115 149 191 237 290 352 413 476 546 
1 4 9 17 31 54 84 117 151 186 226 275 334 401 473 548 
1 4 9 18 34 57 84 114 149 190 235 281 332 395 471 554

loop_
_iza_sc_VertexSymbols
4.4.4.6.8_{2}.12_{4}
4.4.4.10_{2}.6.8
4.4.6.8_{2}.8.10_{2}
4.4.4.10.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 51 27.452075875 0.448048041 0.318246510 0.051374111 0.345273272 0.266988460 0.050989278 0.342085918 0.126864012 0.047591500 0.290778412 0.216185602 0.141974834 0.234636969 0.155144610 0.076804744 0.444821139 0.351088623 0.450678609 0.210481993 0.402015056 0.281243357 0.050308173 0.446565023 0.344788379 0.105275070 0.331850629 0.239510239 0.317868428 0.052318041 0.328798752 0.236255939 0.099708849 0.344909023 0.092530195 0.406252923 0.162131084 0.288204373 0.156975387 0.046504946 0.258757379 0.168702029 0.318080762 0.178196988 0.250689520 0.185240508 0.119176543 0.187095011 0.054374569 0.221697159 0.100654031 0.209878075
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 53 0
# 0 57 0
# 0 0 1
# 0 48 2
# 1 53 1
# 1 76 1
# 1 0 3
# 2 53 2
# 2 84 2
# 2 0 4
# 3 76 3
# 3 84 3
# 3 0 4
# 4 76 4
# 4 84 4