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229_5_9928071 Dupes Run TOTOPOL

Structure Data

Name

229_5_9928071

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

17.000

UC volume (Å³)

19765.126

avg. TD₁₀

784

Lattice Parameters

27.038

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 29 42 65 92 118 154 200 252 305 363 438 513
VS T1	4.8_{2}.4.8_{2}.6.12
CS T2	1 4 9 19 38 61 81 105 143 193 247 297 348 417 498 571
VS T2	4.6.4.8.4.8
CS T3	1 4 8 15 29 50 76 100 133 176 223 268 328 403 475 534
VS T3	3.4.4.12.6.8
CS T4	1 4 10 20 28 51 83 104 131 176 235 279 335 406 475 545
VS T4	3.6.8.12_{4}.8.12_{4}
CS T5	1 4 8 15 29 46 59 77 111 150 186 230 292 358 413 477
VS T5	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
17.44	1.00	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_9928071_bgbmin.cif
# energy = 0.240644
#FD = 17.00 T-atoms/1000 Angstroms^3

_cell_length_a           27.0375
_cell_length_b           27.0375
_cell_length_c           27.0375
_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 0.44522 0.29731 0.05478
O O_11_1 0.41878 0.25000 0.08122
O O_11_2 0.45203 0.28244 0.00000
O O_11_3 0.42199 0.18883 0.00000
O O_13_1 0.41104 0.34223 0.04965
Si Si2 0.29260 0.21550 0.14064
O O_22_1 0.33564 0.25000 0.16436
O O_22_2 0.25082 0.25082 0.11329
O O_22_3 0.26634 0.18584 0.18584
O O_24_1 0.32020 0.17238 0.10426
Si Si3 0.35277 0.35277 0.04868
O O_33_1 0.32680 0.32680 0.00000
O O_34_1 0.39642 0.16287 0.16287
Si Si4 0.35568 0.13061 0.13061
O O_45_1 0.38647 0.08886 0.08886
Si Si5 0.43935 0.05905 0.05905
O O_55_1 0.43266 0.06844 0.00000
O O_55_2 0.42753 0.42753 0.00000

_iza_sc_Energy_eV_TO2 = 0.240644

_iza_sc_FrameworkDensity = 16.999606

_iza_sc_avgTD10 = 782.857

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 46 59 77 111 150 186 230 292 358 413 477 
1 4 8 15 29 50 76 100 133 176 223 268 328 403 475 534 
1 4 10 19 29 42 65 92 118 154 200 252 305 363 438 513 
1 4 10 20 28 51 83 104 131 176 235 279 335 406 475 545 
1 4 9 19 38 61 81 105 143 193 247 297 348 417 498 571

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
3.4.4.12.6.8
4.8_{2}.4.8_{2}.6.12
3.6.8.12_{4}.8.12_{4}
4.6.4.8.4.8

#MMJT_TO_anneal_parms 37 27.037517279 0.445216263 0.297306000 0.054782262 0.292602808 0.215500920 0.140636754 0.352767519 0.048682187 0.355676082 0.130614310 0.439351625 0.059052847 0.081224573 0.452030162 0.282438752 0.421989601 0.188826029 0.411036782 0.342229855 0.049651414 0.164361273 0.250818326 0.113286428 0.266338411 0.185841222 0.320199451 0.172382224 0.104256098 0.326802170 0.396419870 0.162865722 0.386472895 0.088862082 0.432661567 0.068436575 0.427526819 0.240643617
# Graph Descriptor
# 229
# 5
# 0 0 11 12 12 
# 13
# 0 48 0
# 0 53 0
# 0 57 0
# 0 0 2
# 1 48 1
# 1 76 1
# 1 84 1
# 1 0 3
# 2 24 2
# 2 48 3
# 3 0 4
# 4 32 4
# 4 34 4