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229_4_229923 Dupes Run TOTOPOL

Structure Data

Name

229_4_229923

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

19.308

UC volume (Å³)

12429.772

avg. TD₁₀

868

Lattice Parameters

23.164

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 50 72 106 145 182 224 281 346 409 473 543
VS T1	4.6.4.6.10_{4}.0
CS T2	1 4 9 17 31 52 76 99 128 170 221 271 322 386 463 542
VS T2	4.4.4.6.6.8
CS T3	1 4 6 17 39 56 79 119 147 194 246 290 358 438 524 600
VS T3	3.8.3.8.3.8_{2}
CS T4	1 4 11 22 36 59 90 123 159 200 254 318 379 441 511 594
VS T4	4.8_{2}.6.8.6.8

Topological Spheres data

D_i	D_f	D_sf
10.36	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_229_4_229923_bgbmin.cif
# energy = 0.064732
#FD = 19.31 T-atoms/1000 Angstroms^3

_cell_length_a           23.1644
_cell_length_b           23.1644
_cell_length_c           23.1644
_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 0.29977 0.21252 0.12435
O O_11_1 0.35443 0.25000 0.14557
O O_11_2 0.24093 0.24093 0.14911
O O_11_3 0.30586 0.14686 0.14686
O O_12_1 0.29809 0.21295 0.05583
Si Si2 0.26828 0.18394 0.00000
O O_22_1 0.19935 0.19935 0.00000
O O_23_1 0.28241 0.11436 0.00000
Si Si3 0.35123 0.09603 0.00000
O O_33_1 0.36560 0.05784 0.05784
O O_34_1 0.38856 0.15776 0.00000
Si Si4 0.44065 0.20677 0.00000
O O_44_1 0.50000 0.17052 0.00000
O O_44_2 0.44332 0.25000 0.05668

_iza_sc_Energy_eV_TO2 = 0.064732

_iza_sc_FrameworkDensity = 19.308485

_iza_sc_avgTD10 = 866.600

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 52 76 99 128 170 221 271 322 386 463 542 
1 4 10 21 35 50 72 106 145 182 224 281 346 409 473 543 
1 4 11 22 36 59 90 123 159 200 254 318 379 441 511 594 
1 4 6 17 39 56 79 119 147 194 246 290 358 438 524 600

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6.4.6.10_{4}.0
4.8_{2}.6.8.6.8
3.8.3.8.3.8_{2}

#MMJT_TO_anneal_parms 27 23.164397766 0.299769333 0.212520590 0.124353153 0.268278350 0.183937362 0.351232937 0.096033299 0.440646826 0.206768074 0.145572316 0.240932399 0.149113658 0.305863694 0.146863301 0.298093858 0.212946636 0.055831479 0.199352782 0.282407664 0.114360717 0.365601393 0.057839820 0.388556229 0.157755554 0.170522528 0.056683715 0.064731518
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 10
# 0 48 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 24 1
# 1 0 2
# 2 32 2
# 2 0 3
# 3 5 3
# 3 43 3