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229_5_2890523 Dupes Run TOTOPOL

Structure Data

Name

229_5_2890523

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

23.152

UC volume (Å³)

20732.056

avg. TD₁₀

943

Lattice Parameters

27.471

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 38 57 83 117 160 214 277 346 419 494 573
VS T1	4.6.4.6.4.8
CS T2	1 4 11 24 43 68 98 132 173 224 281 343 411 482 561 647
VS T2	4.8_{3}.6.6.6.6
CS T3	1 4 8 15 29 50 77 108 145 193 250 313 377 440 510 588
VS T3	4.4.4.6.4.6
CS T4	1 4 9 18 34 60 96 135 173 213 260 321 395 471 548 631
VS T4	4.6.4.6.4.8
CS T5	1 4 11 23 39 61 91 130 177 228 281 336 396 467 552 648
VS T5	4.8_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
8.13	1.84	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_2890523_bgbmin.cif
# energy = 0.259624
#FD = 23.15 T-atoms/1000 Angstroms^3

_cell_length_a           27.4714
_cell_length_b           27.4714
_cell_length_c           27.4714
_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 0.38205 0.28014 0.05944
O O_11_1 0.43146 0.25000 0.06854
O O_11_2 0.36729 0.27821 0.00000
O O_12_1 0.33730 0.25978 0.10046
O O_13_1 0.40314 0.33306 0.07461
Si Si2 0.30135 0.22084 0.13712
O O_22_1 0.24840 0.24840 0.14705
O O_22_2 0.31937 0.18745 0.18745
O O_24_1 0.29596 0.18088 0.09767
Si Si3 0.44159 0.12788 0.05491
O O_33_1 0.41963 0.13919 0.00000
O O_33_2 0.44854 0.37057 0.00000
O O_33_3 0.42598 0.07367 0.07367
Si Si4 0.26704 0.18282 0.04884
O O_44_1 0.30058 0.18903 0.00000
O O_44_2 0.22788 0.22788 0.05132
O O_45_1 0.24542 0.12844 0.04937
Si Si5 0.19070 0.11504 0.04641
O O_55_1 0.17832 0.08162 0.00000
O O_55_2 0.16373 0.16373 0.04382
O O_55_3 0.16962 0.09444 0.09444

_iza_sc_Energy_eV_TO2 = 0.259624

_iza_sc_FrameworkDensity = 23.152492

_iza_sc_avgTD10 = 942.400

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 98 132 173 224 281 343 411 482 561 647 
1 4 11 23 39 61 91 130 177 228 281 336 396 467 552 648 
1 4 9 18 34 60 96 135 173 213 260 321 395 471 548 631 
1 4 8 15 29 50 77 108 145 193 250 313 377 440 510 588 
1 4 9 16 25 38 57 83 117 160 214 277 346 419 494 573

loop_
_iza_sc_VertexSymbols
4.8_{3}.6.6.6.6
4.8_{2}.6.6.6.6
4.6.4.6.4.8
4.4.4.6.4.6
4.6.4.6.4.8

#MMJT_TO_anneal_parms 51 27.471423652 0.382051452 0.280136612 0.059441635 0.301348198 0.220843629 0.137123601 0.441593682 0.127882118 0.054907343 0.267035317 0.182823941 0.048841950 0.190697625 0.115036623 0.046413957 0.068540527 0.367292662 0.278212660 0.337301775 0.259780713 0.100462292 0.403143791 0.333062163 0.074606545 0.248402912 0.147052747 0.319365871 0.187450499 0.295961846 0.180883220 0.097673614 0.419625364 0.139189319 0.448536755 0.370567730 0.425979808 0.073673860 0.300584196 0.189033886 0.227875902 0.051323235 0.245416510 0.128440400 0.049370355 0.178317257 0.081623939 0.163731523 0.043823173 0.169615828 0.094443072 0.259624366
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# 229
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# 1 0 3
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