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229_5_7384118 Dupes Run TOTOPOL

Structure Data

Name

229_5_7384118

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

21.006

UC volume (Å³)

20565.194

avg. TD₁₀

859

Lattice Parameters

27.398

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 41 63 93 129 171 219 268 318 372 435 516
VS T1	4.4.4.4.8.10
CS T2	1 4 10 19 32 54 82 109 136 168 216 276 342 411 480 557
VS T2	4.4.5.6.6.6
CS T3	1 4 10 20 33 52 77 106 143 185 228 276 330 392 469 555
VS T3	4.6.4.6.8.10
CS T4	1 4 10 20 35 56 79 105 139 179 225 282 350 420 487 563
VS T4	4.6.4.6.5.8_{2}
CS T5	1 4 10 21 38 61 88 120 159 204 260 326 395 471 551 630
VS T5	4.5.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
16.01	2.50	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_7384118_bgbmin.cif
# energy = 0.216053
#FD = 21.01 T-atoms/1000 Angstroms^3

_cell_length_a           27.3975
_cell_length_b           27.3975
_cell_length_c           27.3975
_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 0.36418 0.28231 0.05764
O O_11_1 0.40421 0.25000 0.09579
O O_11_2 0.38294 0.28523 0.00000
O O_11_3 0.33591 0.33591 0.07504
O O_12_1 0.31882 0.24878 0.05004
Si Si2 0.29065 0.21319 0.08296
O O_22_1 0.23459 0.23459 0.09048
O O_23_1 0.29416 0.16235 0.05470
O O_25_1 0.32326 0.20926 0.13274
Si Si3 0.34471 0.13061 0.04940
O O_33_1 0.34155 0.09870 0.00000
O O_33_2 0.34654 0.09471 0.09471
O O_34_1 0.39695 0.16230 0.04946
Si Si4 0.44765 0.12842 0.04766
O O_44_1 0.44495 0.09381 0.00000
O O_44_2 0.45383 0.34274 0.00000
O O_44_3 0.44811 0.09502 0.09502
Si Si5 0.32465 0.25000 0.17535
O O_55_1 0.27340 0.27340 0.17324

_iza_sc_Energy_eV_TO2 = 0.216053

_iza_sc_FrameworkDensity = 21.006432

_iza_sc_avgTD10 = 858.111

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 88 120 159 204 260 326 395 471 551 630 
1 4 10 20 35 56 79 105 139 179 225 282 350 420 487 563 
1 4 10 20 33 52 77 106 143 185 228 276 330 392 469 555 
1 4 8 14 25 41 63 93 129 171 219 268 318 372 435 516 
1 4 10 19 32 54 82 109 136 168 216 276 342 411 480 557

loop_
_iza_sc_VertexSymbols
4.5.4.8.6.8
4.6.4.6.5.8_{2}
4.6.4.6.8.10
4.4.4.4.8.10
4.4.5.6.6.6

#MMJT_TO_anneal_parms 45 27.397471473 0.364182303 0.282305734 0.057642834 0.290647339 0.213185293 0.082959848 0.344710978 0.130610067 0.049396344 0.447648215 0.128423727 0.047662290 0.175346871 0.095793514 0.382944839 0.285231590 0.335914787 0.075042888 0.318817830 0.248783754 0.050042280 0.234592598 0.090478020 0.294161752 0.162346461 0.054695255 0.323262448 0.209264623 0.132738697 0.341547516 0.098703422 0.346535534 0.094713925 0.396948671 0.162298664 0.049458515 0.444954638 0.093810392 0.453825513 0.342737448 0.448109369 0.095024764 0.273401334 0.173238455 0.216053178
# Graph Descriptor
# 229
# 5
# 0 0 0 0 5 
# 14
# 0 48 0
# 0 53 0
# 0 76 0
# 0 0 1
# 1 76 1
# 1 0 2
# 1 0 4
# 2 53 2
# 2 84 2
# 2 0 3
# 3 53 3
# 3 57 3
# 3 84 3
# 4 59 4