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229_5_6252787 Dupes Run TOTOPOL

Structure Data

Name

229_5_6252787

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.443

UC volume (Å³)

21387.721

avg. TD₁₀

816

Lattice Parameters

27.758

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 51 72 96 129 171 219 267 314 370 441 521
VS T1	4.4.4.8.6.6
CS T2	1 4 9 16 25 37 54 78 109 148 197 255 321 394 473 555
VS T2	4.4.4.6.6.8
CS T3	1 4 10 21 36 55 81 112 147 189 238 291 346 402 460 527
VS T3	4.8_{2}.4.8_{3}.6.8
CS T4	1 4 9 17 28 44 68 97 130 168 211 263 326 395 464 533
VS T4	4.4.4.8.6.8
CS T5	1 4 9 18 33 54 83 120 160 201 243 287 338 397 463 537
VS T5	4.4.4.8_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
8.75	3.17	3.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_6252787_bgbmin.cif
# energy = 0.221452
#FD = 22.44 T-atoms/1000 Angstroms^3

_cell_length_a           27.7580
_cell_length_b           27.7580
_cell_length_c           27.7580
_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 0.38214 0.19780 0.11786
O O_11_1 0.36400 0.25000 0.13600
O O_11_2 0.36585 0.15247 0.15247
O O_12_1 0.43345 0.31650 0.09130
O O_13_1 0.43101 0.21737 0.14416
Si Si2 0.44426 0.36258 0.05556
O O_22_1 0.43698 0.34566 0.00000
O O_22_2 0.43720 0.11994 0.00000
O O_22_3 0.40702 0.40702 0.06692
Si Si3 0.31274 0.24304 0.05708
O O_33_1 0.30724 0.23939 0.00000
O O_33_2 0.26355 0.26355 0.07917
O O_34_1 0.31640 0.18705 0.07675
Si Si4 0.30945 0.13185 0.05453
O O_44_1 0.33188 0.12840 0.00000
O O_44_2 0.33170 0.08996 0.08996
O O_45_1 0.25343 0.12146 0.05099
Si Si5 0.19648 0.12534 0.05070
O O_55_1 0.17653 0.10462 0.00000
O O_55_2 0.18115 0.18115 0.05623
O O_55_3 0.17400 0.09461 0.09461

_iza_sc_Energy_eV_TO2 = 0.221452

_iza_sc_FrameworkDensity = 22.442801

_iza_sc_avgTD10 = 815.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 81 112 147 189 238 291 346 402 460 527 
1 4 9 18 33 54 83 120 160 201 243 287 338 397 463 537 
1 4 9 17 31 51 72 96 129 171 219 267 314 370 441 521 
1 4 9 17 28 44 68 97 130 168 211 263 326 395 464 533 
1 4 9 16 25 37 54 78 109 148 197 255 321 394 473 555

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{3}.6.8
4.4.4.8_{2}.6.8
4.4.4.8.6.6
4.4.4.8.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 51 27.757992700 0.382140620 0.197797290 0.117859206 0.444262283 0.362577411 0.055556153 0.312741028 0.243043596 0.057078623 0.309447623 0.131847712 0.054527411 0.196476966 0.125340673 0.050696884 0.135995733 0.365851514 0.152470515 0.433449111 0.316498788 0.091295490 0.431005580 0.217369949 0.144163075 0.436984558 0.345661101 0.437195014 0.119944074 0.407018351 0.066917541 0.307239709 0.239394130 0.263550407 0.079166817 0.316399225 0.187053508 0.076749568 0.331878074 0.128397674 0.331703268 0.089955853 0.253432187 0.121464617 0.050986987 0.176530219 0.104615535 0.181149318 0.056230684 0.174001066 0.094606154 0.221451769
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