Viewer

229_5_2153049 Dupes Run TOTOPOL

Structure Data

Name

229_5_2153049

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.651

UC volume (Å³)

20295.482

avg. TD₁₀

899

Lattice Parameters

27.277

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 69 103 137 174 214 261 320 390 474 570 670
VS T1	4.6.4.8.6.8
CS T2	1 4 10 17 26 41 65 94 128 174 231 299 374 449 508 561
VS T2	4.4.5.6.5.6
CS T3	1 4 10 19 35 55 80 114 154 204 258 316 382 457 535 614
VS T3	4.5_{2}.4.6.6.12
CS T4	1 4 9 16 27 46 73 107 147 194 253 323 391 445 499 573
VS T4	4.4.4.5_{2}.6.12
CS T5	1 4 11 22 34 47 65 93 136 190 251 315 379 451 518 590
VS T5	4.6.5.8.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.88	3.65	3.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_2153049_bgbmin.cif
# energy = 0.273670
#FD = 23.65 T-atoms/1000 Angstroms^3

_cell_length_a           27.2772
_cell_length_b           27.2772
_cell_length_c           27.2772
_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 0.38590 0.28058 0.05180
O O_11_1 0.43370 0.25000 0.06630
O O_11_2 0.36390 0.26574 0.00000
O O_12_1 0.34588 0.27889 0.09171
O O_13_1 0.40144 0.33239 0.04739
Si Si2 0.31268 0.24188 0.11830
O O_22_1 0.32382 0.25000 0.17618
O O_22_2 0.25544 0.25544 0.10615
O O_24_1 0.33228 0.18916 0.09812
Si Si3 0.44958 0.35928 0.05042
O O_33_1 0.45438 0.39214 0.00000
O O_33_2 0.45063 0.17461 0.00000
O O_34_1 0.39041 0.12000 0.05137
Si Si4 0.33611 0.15195 0.05200
O O_44_1 0.33411 0.17967 0.00000
O O_45_1 0.27970 0.12661 0.05489
Si Si5 0.21593 0.13404 0.05417
O O_55_1 0.19836 0.11527 0.00000
O O_55_2 0.19043 0.19043 0.06194
O O_55_3 0.19466 0.09620 0.09620

_iza_sc_Energy_eV_TO2 = 0.273670

_iza_sc_FrameworkDensity = 23.650706

_iza_sc_avgTD10 = 898.400

loop_
_iza_sc_CoordinationSequence
1 4 10 17 26 41 65 94 128 174 231 299 374 449 508 561 
1 4 11 22 34 47 65 93 136 190 251 315 379 451 518 590 
1 4 9 16 27 46 73 107 147 194 253 323 391 445 499 573 
1 4 10 19 35 55 80 114 154 204 258 316 382 457 535 614 
1 4 10 22 41 69 103 137 174 214 261 320 390 474 570 670

loop_
_iza_sc_VertexSymbols
4.4.5.6.5.6
4.6.5.8.5.8_{2}
4.4.4.5_{2}.6.12
4.5_{2}.4.6.6.12
4.6.4.8.6.8

#MMJT_TO_anneal_parms 49 27.277153050 0.385895797 0.280583982 0.051799625 0.312681737 0.241883779 0.118302154 0.449577069 0.359283495 0.050421633 0.336106041 0.151947141 0.052000976 0.215931694 0.134035675 0.054168779 0.066300031 0.363896214 0.265742688 0.345876410 0.278891341 0.091714443 0.401438250 0.332385773 0.047389487 0.176175572 0.255439862 0.106154506 0.332279747 0.189157883 0.098121399 0.454382868 0.392143006 0.450626148 0.174614753 0.390413092 0.119995366 0.051369681 0.334111352 0.179665752 0.279700180 0.126610935 0.054888273 0.198361807 0.115266881 0.190430334 0.061940583 0.194661333 0.096195706 0.273669878
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 0 1
# 0 0 2
# 1 48 1
# 1 76 1
# 1 0 3
# 2 53 2
# 2 57 2
# 2 48 3
# 3 53 3
# 3 0 4
# 4 53 4
# 4 76 4
# 4 84 4