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229_5_5394495 Dupes Run TOTOPOL

Structure Data

Name

229_5_5394495

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

21.486

UC volume (Å³)

22339.754

avg. TD₁₀

871

Lattice Parameters

28.164

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 76 105 137 176 226 287 356 428 501 577
VS T1	4.4.4.6.6.8
CS T2	1 4 12 24 38 55 79 118 168 217 260 304 364 450 551 647
VS T2	5_{2}.6.6.6.6.8_{2}
CS T3	1 4 10 22 41 64 89 116 149 196 259 330 395 448 504 583
VS T3	4.6.4.6.6.8
CS T4	1 4 9 15 25 43 68 97 134 184 240 299 357 408 470 565
VS T4	4.5.4.5.4.6
CS T5	1 4 8 12 21 40 66 98 132 170 222 286 352 406 458 534
VS T5	4.4.4.4.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.17	3.29	3.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_5394495_bgbmin.cif
# energy = 0.247460
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           28.1639
_cell_length_b           28.1639
_cell_length_c           28.1639
_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 0.30786 0.23657 0.11853
O O_11_1 0.32827 0.25000 0.17173
O O_11_2 0.25197 0.25197 0.11496
O O_12_1 0.31853 0.18155 0.09415
O O_13_1 0.33675 0.27199 0.08859
Si Si2 0.31013 0.13314 0.05731
O O_22_1 0.32835 0.13897 0.00000
O O_22_2 0.33087 0.08512 0.08512
O O_24_1 0.25422 0.12514 0.05430
Si Si3 0.37079 0.27298 0.04651
O O_33_1 0.33837 0.27160 0.00000
O O_35_1 0.39949 0.32670 0.04871
O O_35_2 0.45281 0.27716 0.09830
Si Si4 0.19777 0.12547 0.05122
O O_44_1 0.18134 0.10531 0.00000
O O_44_2 0.17933 0.17933 0.05748
O O_44_3 0.17556 0.09280 0.09280
Si Si5 0.45152 0.30835 0.04848
O O_55_1 0.45446 0.28079 0.00000
O O_55_2 0.44970 0.15680 0.00000

_iza_sc_Energy_eV_TO2 = 0.247460

_iza_sc_FrameworkDensity = 21.486359

_iza_sc_avgTD10 = 870.400

loop_
_iza_sc_CoordinationSequence
1 4 12 24 38 55 79 118 168 217 260 304 364 450 551 647 
1 4 10 22 41 64 89 116 149 196 259 330 395 448 504 583 
1 4 9 15 25 43 68 97 134 184 240 299 357 408 470 565 
1 4 9 17 30 50 76 105 137 176 226 287 356 428 501 577 
1 4 8 12 21 40 66 98 132 170 222 286 352 406 458 534

loop_
_iza_sc_VertexSymbols
5_{2}.6.6.6.6.8_{2}
4.6.4.6.6.8
4.5.4.5.4.6
4.4.4.6.6.8
4.4.4.4.6_{2}.6_{2}

#MMJT_TO_anneal_parms 50 28.163900524 0.307857618 0.236573739 0.118533878 0.310134633 0.133139476 0.057311750 0.370789640 0.272982950 0.046511411 0.197771786 0.125468809 0.051222289 0.451519717 0.308347287 0.048479997 0.171727948 0.251970466 0.114956511 0.318525592 0.181545547 0.094149630 0.336747839 0.271990929 0.088592200 0.328347040 0.138967485 0.330872945 0.085117635 0.254217000 0.125141790 0.054303927 0.338374096 0.271595762 0.399485579 0.326700784 0.048705997 0.452814552 0.277163160 0.098298471 0.181337821 0.105313005 0.179332422 0.057478518 0.175555813 0.092799985 0.454462305 0.280793614 0.449703598 0.156798331 0.247459685
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 76 0
# 0 0 1
# 0 0 2
# 1 53 1
# 1 84 1
# 1 0 3
# 2 53 2
# 2 0 4
# 2 48 4
# 3 53 3
# 3 76 3
# 3 84 3
# 4 53 4
# 4 57 4