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229_5_5815870 Dupes Run TOTOPOL

Structure Data

Name

229_5_5815870

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

22.066

UC volume (Å³)

21753.388

avg. TD₁₀

846

Lattice Parameters

27.915

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 33 49 74 108 144 171 204 258 328 404 466 513
VS T1	6.6_{2}.6_{2}.6_{2}.6_{2}.12_{12}
CS T2	1 4 9 17 32 55 76 93 124 177 234 275 308 364 452 551
VS T2	4.6.4.6.4.6_{2}
CS T3	1 4 10 21 38 59 78 96 128 180 236 283 324 375 452 542
VS T3	4.6_{2}.4.6_{2}.6.12_{6}
CS T4	1 4 8 15 29 50 76 105 141 187 233 272 311 366 448 540
VS T4	4.4.4.6.4.8
CS T5	1 4 10 20 34 54 80 111 147 186 231 286 350 419 484 545
VS T5	4.4.6.8.6.8

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_229_5_5815870_bgbmin.cif
# energy = 0.731483
#FD = 22.07 T-atoms/1000 Angstroms^3

_cell_length_a           27.9153
_cell_length_b           27.9153
_cell_length_c           27.9153
_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 0.35025 0.28360 0.14975
O O_11_1 0.31707 0.25000 0.18293
O O_11_2 0.33735 0.33735 0.14089
O O_12_1 0.40852 0.27207 0.14496
O O_13_1 0.30211 0.21144 0.11198
Si Si2 0.34668 0.26948 0.05150
O O_22_1 0.36391 0.24991 0.00000
O O_22_2 0.29265 0.29265 0.05256
O O_24_1 0.38149 0.31183 0.05944
Si Si3 0.27226 0.19993 0.05886
O O_33_1 0.28389 0.21531 0.00000
O O_33_2 0.21406 0.21406 0.06679
O O_35_1 0.29049 0.14585 0.05451
Si Si4 0.42339 0.34792 0.05219
O O_44_1 0.45052 0.33597 0.00000
O O_44_2 0.40139 0.40139 0.04903
O O_45_1 0.45344 0.34379 0.10296
Si Si5 0.34711 0.12378 0.04702
O O_55_1 0.34722 0.09092 0.00000
O O_55_2 0.35553 0.09073 0.09073

_iza_sc_Energy_eV_TO2 = 0.731483

_iza_sc_FrameworkDensity = 22.065621

_iza_sc_avgTD10 = 844.600

loop_
_iza_sc_CoordinationSequence
1 4 12 23 33 49 74 108 144 171 204 258 328 404 466 513 
1 4 9 17 32 55 76 93 124 177 234 275 308 364 452 551 
1 4 10 21 38 59 78 96 128 180 236 283 324 375 452 542 
1 4 8 15 29 50 76 105 141 187 233 272 311 366 448 540 
1 4 10 20 34 54 80 111 147 186 231 286 350 419 484 545

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{2}.6_{2}.12_{12}
4.6.4.6.4.6_{2}
4.6_{2}.4.6_{2}.6.12_{6}
4.4.4.6.4.8
4.4.6.8.6.8

#MMJT_TO_anneal_parms 50 27.915261205 0.350249301 0.283604293 0.149747813 0.346677366 0.269483784 0.051501044 0.272259422 0.199932987 0.058859771 0.423393647 0.347920193 0.052185968 0.347114915 0.123783011 0.047019357 0.182933675 0.337345341 0.140887980 0.408518863 0.272073478 0.144962702 0.302114123 0.211436661 0.111979478 0.363908480 0.249907408 0.292654920 0.052563506 0.381491958 0.311826842 0.059439177 0.283887907 0.215314262 0.214055007 0.066785102 0.290488755 0.145846924 0.054507243 0.450516831 0.335973744 0.401392402 0.049026744 0.453435002 0.343788097 0.102962530 0.347219065 0.090915009 0.355530841 0.090732823 0.731482883
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