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229_5_9994679 Dupes Run TOTOPOL

Structure Data

Name

229_5_9994679

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.194

UC volume (Å³)

12456.030

avg. TD₁₀

915

Lattice Parameters

23.181

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 54 80 113 146 186 239 301 362 418 488 569
VS T1	4.6.4.6.10_{8}.12
CS T2	1 4 9 17 31 53 80 109 143 185 233 285 344 413 490 572
VS T2	4.4.4.6.6.8
CS T3	1 4 9 15 28 54 84 115 155 208 266 320 381 447 510 592
VS T3	4.4_{2}.6.6.6.6
CS T4	1 4 11 23 40 63 90 124 168 217 266 319 389 468 538 606
VS T4	4.8_{2}.6.6.6.6
CS T5	1 4 9 20 36 53 81 119 154 198 258 320 379 444 528 624
VS T5	4.8.4.8.4_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
10.05	1.22	1.22

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_9994679_bgbmin.cif
# energy = 0.262349
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           23.1807
_cell_length_b           23.1807
_cell_length_c           23.1807
_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 0.29972 0.21357 0.12541
O O_11_1 0.35721 0.25000 0.14279
O O_11_2 0.24388 0.24388 0.15438
O O_11_3 0.30602 0.14859 0.14859
O O_13_1 0.29022 0.21050 0.05713
Si Si2 0.50000 0.09730 0.00000
O O_22_1 0.44027 0.44027 0.00000
O O_24_1 0.45633 0.14947 0.00000
Si Si3 0.26245 0.18075 0.00000
O O_33_1 0.19353 0.19353 0.00000
O O_35_1 0.27553 0.11060 0.00000
Si Si4 0.42782 0.20937 0.00000
O O_44_1 0.44198 0.25000 0.05802
O O_45_1 0.37270 0.16551 0.00000
Si Si5 0.34447 0.09678 0.00000
O O_55_1 0.36041 0.05882 0.05882

_iza_sc_Energy_eV_TO2 = 0.262349

_iza_sc_FrameworkDensity = 21.194483

_iza_sc_avgTD10 = 914.455

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 53 80 109 143 185 233 285 344 413 490 572 
1 4 9 15 28 54 84 115 155 208 266 320 381 447 510 592 
1 4 10 21 36 54 80 113 146 186 239 301 362 418 488 569 
1 4 9 20 36 53 81 119 154 198 258 320 379 444 528 624 
1 4 11 23 40 63 90 124 168 217 266 319 389 468 538 606

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4_{2}.6.6.6.6
4.6.4.6.10_{8}.12
4.8.4.8.4_{2}.6_{2}
4.8_{2}.6.6.6.6

#MMJT_TO_anneal_parms 30 23.180726100 0.299724603 0.213573729 0.125405118 0.097300762 0.262451922 0.180752484 0.427821309 0.209369992 0.344469469 0.096775264 0.142785363 0.243884100 0.154377651 0.306017345 0.148592392 0.290222981 0.210503125 0.057128495 0.440273832 0.456325577 0.149465591 0.193529552 0.275525239 0.110598750 0.058023140 0.372701373 0.165510533 0.360410961 0.058822295 0.262348651
# Graph Descriptor
# 229
# 5
# 0 1 10 10 10 
# 11
# 0 48 0
# 0 76 0
# 0 84 0
# 0 0 2
# 1 32 1
# 1 0 3
# 2 24 2
# 2 0 4
# 3 43 3
# 3 0 4
# 4 32 4