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229_5_5950984 Dupes Run TOTOPOL

Structure Data

Name

229_5_5950984

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.663

UC volume (Å³)

22157.970

avg. TD₁₀

893

Lattice Parameters

28.087

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 53 76 108 143 184 234 292 354 413 468 524
VS T1	4.5_{2}.4.12_{3}.5.6
CS T2	1 4 10 21 37 59 86 117 152 188 230 281 344 418 494 569
VS T2	4.6.4.8.5.6
CS T3	1 4 11 24 42 63 87 116 151 195 246 299 356 420 488 563
VS T3	4.6.5.8.8.8
CS T4	1 4 11 20 33 53 76 107 144 182 228 278 329 399 481 548
VS T4	4.5_{2}.5.6.6.16
CS T5	1 4 10 20 35 56 80 108 146 191 241 301 361 406 458 530
VS T5	4.5.4.8_{3}.8.8_{3}

Topological Spheres data

D_i	D_f	D_sf
13.23	2.61	2.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_5950984_bgbmin.cif
# energy = 0.263582
#FD = 21.66 T-atoms/1000 Angstroms^3

_cell_length_a           28.0873
_cell_length_b           28.0873
_cell_length_c           28.0873
_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 0.31762 0.21015 0.14204
O O_11_1 0.31743 0.25000 0.18257
O O_11_2 0.34442 0.16244 0.16244
O O_12_1 0.34008 0.23327 0.09446
O O_13_1 0.26402 0.19806 0.13186
Si Si2 0.36772 0.25391 0.04895
O O_22_1 0.33650 0.25083 0.00000
O O_24_1 0.41353 0.22023 0.04248
O O_24_2 0.44207 0.19065 0.11568
Si Si3 0.24467 0.16692 0.08974
O O_33_1 0.19717 0.19717 0.06961
O O_33_2 0.23146 0.11454 0.11454
O O_35_1 0.29282 0.16370 0.05126
Si Si4 0.44027 0.17583 0.05972
O O_44_1 0.45468 0.33234 0.00000
O O_45_1 0.39759 0.13582 0.05082
Si Si5 0.33762 0.12308 0.04715
O O_55_1 0.32906 0.09203 0.00000
O O_55_2 0.32589 0.09003 0.09003

_iza_sc_Energy_eV_TO2 = 0.263582

_iza_sc_FrameworkDensity = 21.662582

_iza_sc_avgTD10 = 892.400

loop_
_iza_sc_CoordinationSequence
1 4 11 20 33 53 76 107 144 182 228 278 329 399 481 548 
1 4 10 19 34 53 76 108 143 184 234 292 354 413 468 524 
1 4 10 21 37 59 86 117 152 188 230 281 344 418 494 569 
1 4 10 20 35 56 80 108 146 191 241 301 361 406 458 530 
1 4 11 24 42 63 87 116 151 195 246 299 356 420 488 563

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6.6.16
4.5_{2}.4.12_{3}.5.6
4.6.4.8.5.6
4.5.4.8_{3}.8.8_{3}
4.6.5.8.8.8

#MMJT_TO_anneal_parms 49 28.087322542 0.317616198 0.210148370 0.142037183 0.367721392 0.253913289 0.048949165 0.244670560 0.166918690 0.089739141 0.440271549 0.175825302 0.059724603 0.337623621 0.123077366 0.047152132 0.182566021 0.344421256 0.162439909 0.340078773 0.233274634 0.094461899 0.264021733 0.198062537 0.131856730 0.336502104 0.250828461 0.413528117 0.220234720 0.042482920 0.442069659 0.190652966 0.115684329 0.197169976 0.069605931 0.231455963 0.114538925 0.292815747 0.163698149 0.051256339 0.454676146 0.332341384 0.397588089 0.135819853 0.050819465 0.329064544 0.092030982 0.325887674 0.090032152 0.263581830
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 14
# 0 48 0
# 0 84 0
# 0 0 1
# 0 0 2
# 1 53 1
# 1 0 3
# 1 48 3
# 2 76 2
# 2 84 2
# 2 0 4
# 3 57 3
# 3 0 4
# 4 53 4
# 4 84 4