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229_5_10070744 Dupes Run TOTOPOL

Structure Data

Name

229_5_10070744

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

21.733

UC volume (Å³)

13251.987

avg. TD₁₀

1017

Lattice Parameters

23.664

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 62 87 116 156 207 260 312 371 445 530 618
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 12 24 38 59 92 134 173 213 261 324 398 469 548 637
VS T2	6.6_{2}.6.6_{2}.6.8_{2}
CS T3	1 4 11 23 43 63 90 132 181 236 295 359 422 487 564 648
VS T3	4.8_{4}.5.6.5.6
CS T4	1 4 9 18 36 62 88 111 148 214 288 354 419 484 552 633
VS T4	4.5_{2}.4.8_{2}.4.8_{2}
CS T5	1 4 11 25 47 76 109 144 182 225 278 345 423 508 595 681
VS T5	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.94	1.67	1.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_10070744_bgbmin.cif
# energy = 0.223559
#FD = 21.73 T-atoms/1000 Angstroms^3

_cell_length_a           23.6643
_cell_length_b           23.6643
_cell_length_c           23.6643
_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 0.29994 0.21503 0.12688
O O_11_1 0.35732 0.25000 0.14268
O O_11_2 0.24660 0.24660 0.15613
O O_11_3 0.30474 0.15127 0.15127
O O_12_1 0.28847 0.21280 0.05911
Si Si2 0.29896 0.18103 0.00000
O O_23_1 0.26459 0.11900 0.00000
O O_24_1 0.36353 0.18528 0.00000
Si Si3 0.19603 0.09609 0.00000
O O_33_1 0.15038 0.15038 0.00000
O O_33_2 0.18591 0.05651 0.05651
Si Si4 0.42413 0.21434 0.00000
O O_44_1 0.44255 0.25000 0.05745
O O_45_1 0.44653 0.15372 0.00000
Si Si5 0.43586 0.08667 0.00000
O O_55_1 0.50000 0.07276 0.00000
O O_55_2 0.40994 0.05836 0.05836

_iza_sc_Energy_eV_TO2 = 0.223559

_iza_sc_FrameworkDensity = 21.732628

_iza_sc_avgTD10 = 1016.167

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 62 87 116 156 207 260 312 371 445 530 618 
1 4 12 24 38 59 92 134 173 213 261 324 398 469 548 637 
1 4 11 25 47 76 109 144 182 225 278 345 423 508 595 681 
1 4 11 23 43 63 90 132 181 236 295 359 422 487 564 648 
1 4 9 18 36 62 88 111 148 214 288 354 419 484 552 633

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
6.6_{2}.6.6_{2}.6.8_{2}
4.6_{2}.6.6.6.6
4.8_{4}.5.6.5.6
4.5_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 33 23.664286540 0.299935154 0.215032783 0.126879767 0.298962511 0.181025181 0.196027887 0.096094296 0.424125676 0.214338202 0.435860486 0.086668183 0.142676871 0.246598894 0.156126019 0.304739283 0.151269932 0.288472423 0.212803720 0.059109865 0.264588046 0.118995370 0.363526276 0.185280606 0.150379615 0.185905635 0.056506233 0.057450857 0.446532419 0.153718417 0.072763453 0.409936147 0.058360071 0.223559177
# Graph Descriptor
# 229
# 5
# 0 10 10 10 10 
# 12
# 0 48 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 0 2
# 1 0 3
# 2 24 2
# 2 32 2
# 3 43 3
# 3 0 4
# 4 5 4
# 4 32 4