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229_5_6181595 Dupes Run TOTOPOL

Structure Data

Name

229_5_6181595

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.361

UC volume (Å³)

22471.127

avg. TD₁₀

828

Lattice Parameters

28.219

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 27 44 69 100 136 179 225 276 341 413 477 541
VS T1	4.4.4.8.4.10
CS T2	1 4 9 15 25 43 66 95 132 172 215 264 319 385 462 542
VS T2	4.4.4.6.6_{2}.10
CS T3	1 4 10 21 37 58 85 118 156 197 241 289 343 409 492 591
VS T3	4.6.4.8.6.8
CS T4	1 4 9 17 29 46 68 95 130 174 227 286 344 403 469 541
VS T4	4.4.4.10.8.8
CS T5	1 4 9 17 30 50 76 104 136 176 220 268 329 402 475 549
VS T5	4.4.4.6.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
11.02	4.06	4.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_6181595_bgbmin.cif
# energy = 0.231019
#FD = 21.36 T-atoms/1000 Angstroms^3

_cell_length_a           28.2190
_cell_length_b           28.2190
_cell_length_c           28.2190
_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 0.32066 0.20988 0.14819
O O_11_1 0.31322 0.25000 0.18678
O O_11_2 0.29590 0.16143 0.16143
O O_12_1 0.29232 0.22746 0.10925
O O_13_1 0.36586 0.29736 0.12454
Si Si2 0.29639 0.22089 0.05853
O O_22_1 0.25852 0.25852 0.04249
O O_23_1 0.35258 0.23916 0.04696
O O_24_1 0.27674 0.16539 0.04950
Si Si3 0.36896 0.29411 0.06773
O O_33_1 0.33158 0.33158 0.04698
O O_35_1 0.42261 0.31389 0.05373
Si Si4 0.22179 0.13942 0.05405
O O_44_1 0.21085 0.11870 0.00000
O O_44_2 0.18081 0.18081 0.06567
O O_44_3 0.40434 0.40434 0.27856
Si Si5 0.44569 0.36919 0.05431
O O_55_1 0.45206 0.38465 0.00000
O O_55_2 0.42245 0.12990 0.00000
O O_55_3 0.40832 0.40832 0.07784

_iza_sc_Energy_eV_TO2 = 0.231019

_iza_sc_FrameworkDensity = 21.360720

_iza_sc_avgTD10 = 827.200

loop_
_iza_sc_CoordinationSequence
1 4 9 15 25 43 66 95 132 172 215 264 319 385 462 542 
1 4 9 17 30 50 76 104 136 176 220 268 329 402 475 549 
1 4 8 15 27 44 69 100 136 179 225 276 341 413 477 541 
1 4 10 21 37 58 85 118 156 197 241 289 343 409 492 591 
1 4 9 17 29 46 68 95 130 174 227 286 344 403 469 541

loop_
_iza_sc_VertexSymbols
4.4.4.6.6_{2}.10
4.4.4.6.6_{2}.8
4.4.4.8.4.10
4.6.4.8.6.8
4.4.4.10.8.8

#MMJT_TO_anneal_parms 50 28.219010760 0.320655110 0.209878428 0.148192035 0.296387660 0.220888686 0.058532304 0.368961144 0.294108568 0.067732720 0.221786419 0.139424646 0.054045887 0.445689068 0.369188536 0.054310443 0.186778110 0.295899614 0.161431862 0.292321994 0.227455170 0.109250791 0.365857090 0.297356235 0.124538074 0.258523051 0.042485388 0.352576951 0.239161629 0.046964593 0.276735740 0.165386160 0.049499347 0.331577974 0.046982921 0.422605652 0.313888818 0.053730718 0.210851587 0.118703781 0.180809728 0.065668907 0.404343821 0.278557775 0.452060430 0.384647243 0.422449231 0.129900627 0.408321279 0.077843826 0.231018776
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 84 0
# 0 0 1
# 0 48 2
# 1 76 1
# 1 0 2
# 1 0 3
# 2 76 2
# 2 0 4
# 3 53 3
# 3 76 3
# 3 84 3
# 4 53 4
# 4 57 4
# 4 76 4