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229_5_10053002 Dupes Run TOTOPOL

Structure Data

Name

229_5_10053002

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

19.615

UC volume (Å³)

14682.548

avg. TD₁₀

884

Lattice Parameters

24.487

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 65 100 135 175 228 294 362 425 501 595 692
VS T1	4.9_{2}.6.8.6.8
CS T2	1 4 8 13 22 38 62 86 113 154 212 274 334 402 485 569
VS T2	4.4.4.4.6.9
CS T3	1 4 9 16 28 46 67 93 127 173 226 282 344 415 493 575
VS T3	4.4.4.6.6.9
CS T4	1 4 10 21 35 48 72 116 163 206 254 315 388 461 539 631
VS T4	4.6.4.6.10_{2}.0
CS T5	1 4 6 17 41 62 89 135 165 210 270 334 422 504 588 686
VS T5	3.8_{2}.3.9.3.9

Topological Spheres data

D_i	D_f	D_sf
8.73	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_10053002_bgbmin.cif
# energy = 0.359851
#FD = 19.62 T-atoms/1000 Angstroms^3

_cell_length_a           24.4869
_cell_length_b           24.4869
_cell_length_c           24.4869
_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 0.27329 0.19081 0.10571
O O_11_1 0.22406 0.22406 0.13582
O O_11_2 0.28267 0.13087 0.13087
O O_12_1 0.32900 0.22498 0.10203
O O_13_1 0.25939 0.18507 0.04894
Si Si2 0.33879 0.25000 0.16121
O O_22_1 0.29697 0.29697 0.17335
Si Si3 0.23361 0.15349 0.00000
O O_33_1 0.16503 0.16503 0.00000
O O_34_1 0.27098 0.09616 0.00000
Si Si4 0.34405 0.09187 0.00000
O O_44_1 0.36016 0.05465 0.05465
O O_45_1 0.38355 0.15713 0.00000
Si Si5 0.44131 0.20695 0.00000
O O_55_1 0.50000 0.17388 0.00000
O O_55_2 0.44647 0.25000 0.05353

_iza_sc_Energy_eV_TO2 = 0.359851

_iza_sc_FrameworkDensity = 19.615157

_iza_sc_avgTD10 = 882.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 46 67 93 127 173 226 282 344 415 493 575 
1 4 8 13 22 38 62 86 113 154 212 274 334 402 485 569 
1 4 10 21 35 48 72 116 163 206 254 315 388 461 539 631 
1 4 11 22 38 65 100 135 175 228 294 362 425 501 595 692 
1 4 6 17 41 62 89 135 165 210 270 334 422 504 588 686

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.9
4.4.4.4.6.9
4.6.4.6.10_{2}.0
4.9_{2}.6.8.6.8
3.8_{2}.3.9.3.9

#MMJT_TO_anneal_parms 32 24.486886591 0.273291905 0.190810143 0.105707526 0.161213033 0.233610648 0.153493265 0.344048666 0.091873788 0.441310132 0.206954482 0.224057015 0.135815468 0.282666531 0.130872548 0.329002346 0.224980803 0.102027429 0.259394398 0.185068278 0.048940988 0.296971832 0.173345055 0.165028313 0.270975022 0.096162483 0.360163154 0.054649326 0.383550801 0.157127170 0.173884468 0.053533390 0.359850776
# Graph Descriptor
# 229
# 5
# 0 5 10 10 10 
# 11
# 0 76 0
# 0 84 0
# 0 0 1
# 0 0 2
# 1 59 1
# 2 24 2
# 2 0 3
# 3 32 3
# 3 0 4
# 4 5 4
# 4 43 4