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229_5_5927950 Dupes Run TOTOPOL

Structure Data

Name

229_5_5927950

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

22.573

UC volume (Å³)

21264.523

avg. TD₁₀

928

Lattice Parameters

27.705

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 82 107 141 188 240 296 359 426 494 562
VS T1	4.6_{2}.4.6_{2}.6.12_{6}
CS T2	1 4 12 24 38 59 84 114 152 193 245 306 364 425 492 576
VS T2	6.6_{2}.6_{2}.6_{2}.6_{2}.12_{14}
CS T3	1 4 9 18 33 56 89 127 166 209 259 318 383 449 520 599
VS T3	4.4.4.8.6.8
CS T4	1 4 9 17 30 50 77 111 151 192 234 282 340 412 494 577
VS T4	4.4.4.6.6.8
CS T5	1 4 10 21 39 64 89 115 157 212 263 311 372 456 545 614
VS T5	4.6.4.6.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
12.95	3.46	3.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_5927950_bgbmin.cif
# energy = 0.269245
#FD = 22.57 T-atoms/1000 Angstroms^3

_cell_length_a           27.7046
_cell_length_b           27.7046
_cell_length_c           27.7046
_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 0.32575 0.20983 0.12963
O O_11_1 0.32783 0.25000 0.17217
O O_11_2 0.33436 0.15562 0.15562
O O_12_1 0.27635 0.21247 0.10104
O O_13_1 0.36013 0.22907 0.08437
Si Si2 0.25367 0.18590 0.05453
O O_22_1 0.27180 0.20297 0.00000
O O_22_2 0.19475 0.19475 0.05778
O O_24_1 0.27530 0.13237 0.06656
Si Si3 0.35865 0.28152 0.05344
O O_33_1 0.34117 0.26833 0.00000
O O_33_2 0.31867 0.31867 0.07580
O O_35_1 0.41186 0.30920 0.04748
Si Si4 0.33056 0.11328 0.05204
O O_44_1 0.33483 0.12909 0.00000
O O_44_2 0.33369 0.05522 0.05522
O O_45_1 0.38011 0.13824 0.07072
Si Si5 0.43856 0.36069 0.06144
O O_55_1 0.44813 0.13833 0.00000
O O_55_2 0.40908 0.40908 0.04461

_iza_sc_Energy_eV_TO2 = 0.269245

_iza_sc_FrameworkDensity = 22.572729

_iza_sc_avgTD10 = 926.600

loop_
_iza_sc_CoordinationSequence
1 4 12 24 38 59 84 114 152 193 245 306 364 425 492 576 
1 4 10 20 35 57 82 107 141 188 240 296 359 426 494 562 
1 4 10 21 39 64 89 115 157 212 263 311 372 456 545 614 
1 4 9 17 30 50 77 111 151 192 234 282 340 412 494 577 
1 4 9 18 33 56 89 127 166 209 259 318 383 449 520 599

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{2}.6_{2}.12_{14}
4.6_{2}.4.6_{2}.6.12_{6}
4.6.4.6.6_{2}.8
4.4.4.6.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 50 27.704632060 0.325754134 0.209833214 0.129627672 0.253665629 0.185901442 0.054526803 0.358651384 0.281518918 0.053439842 0.330561708 0.113277803 0.052039762 0.438563926 0.360688436 0.061436044 0.172165923 0.334361601 0.155617894 0.276345309 0.212473088 0.101041513 0.360133959 0.229069084 0.084371334 0.271798243 0.202966879 0.194753759 0.057784579 0.275295081 0.132369658 0.066560910 0.341174316 0.268327336 0.318665439 0.075797515 0.411861582 0.309203035 0.047477568 0.334831512 0.129089217 0.333688274 0.055219877 0.380106633 0.138240561 0.070716411 0.448132291 0.138329714 0.409082262 0.044610552 0.269244651
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