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229_5_6994102 Dupes Run TOTOPOL

Structure Data

Name

229_5_6994102

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

22.614

UC volume (Å³)

21226.093

avg. TD₁₀

817

Lattice Parameters

27.688

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 73 99 132 172 218 267 319 375 442 520
VS T1	4.6.4.8.6_{3}.8
CS T2	1 4 8 16 30 46 69 102 135 167 210 264 319 376 437 509
VS T2	4.4.4.8.4.8
CS T3	1 4 10 20 33 49 71 101 136 172 214 267 327 392 457 521
VS T3	4.4.6.8_{3}.6_{2}.8_{4}
CS T4	1 4 10 20 34 53 77 107 144 188 239 294 352 412 475 543
VS T4	4.6.4.8.6.6_{2}
CS T5	1 4 9 16 27 46 71 99 133 171 210 259 321 382 441 508
VS T5	4.6_{3}.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_6994102_bgbmin.cif
# energy = 0.430850
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           27.6879
_cell_length_b           27.6879
_cell_length_c           27.6879
_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 0.20939 0.13414 0.05253
O O_11_1 0.20733 0.10737 0.00000
O O_11_2 0.15589 0.15589 0.06429
O O_11_3 0.22477 0.09547 0.09547
O O_12_1 0.24746 0.18148 0.04701
Si Si2 0.27601 0.20887 0.09013
O O_22_1 0.23282 0.23282 0.12593
O O_23_1 0.31351 0.16460 0.10028
O O_24_1 0.31525 0.25150 0.08167
Si Si3 0.34232 0.12805 0.05787
O O_33_1 0.32778 0.13780 0.00000
O O_33_2 0.32750 0.07302 0.07302
O O_35_1 0.43739 0.36987 0.09828
Si Si4 0.36057 0.25434 0.04814
O O_44_1 0.33521 0.24049 0.00000
O O_45_1 0.38800 0.30624 0.04377
O O_45_2 0.44009 0.28759 0.10276
Si Si5 0.43941 0.32556 0.06059
O O_55_1 0.45656 0.18364 0.00000

_iza_sc_Energy_eV_TO2 = 0.430850

_iza_sc_FrameworkDensity = 22.613743

_iza_sc_avgTD10 = 815.600

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 77 107 144 188 239 294 352 412 475 543 
1 4 10 20 33 49 71 101 136 172 214 267 327 392 457 521 
1 4 10 20 34 52 73 99 132 172 218 267 319 375 442 520 
1 4 9 16 27 46 71 99 133 171 210 259 321 382 441 508 
1 4 8 16 30 46 69 102 135 167 210 264 319 376 437 509

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6_{2}
4.4.6.8_{3}.6_{2}.8_{4}
4.6.4.8.6_{3}.8
4.6_{3}.4.8.4.8
4.4.4.8.4.8

#MMJT_TO_anneal_parms 50 27.687872897 0.209385262 0.134143873 0.052529057 0.276006228 0.208869708 0.090126000 0.342316757 0.128048368 0.057870356 0.360574442 0.254336847 0.048144026 0.439413408 0.325558054 0.060586323 0.207333257 0.107373490 0.155893004 0.064291889 0.224768099 0.095472630 0.247463647 0.181481653 0.047008834 0.232815421 0.125934640 0.313505723 0.164604948 0.100278256 0.315249773 0.251500381 0.081671720 0.327784217 0.137799619 0.327502344 0.073016882 0.437385655 0.369867158 0.098276968 0.335206596 0.240492894 0.387997699 0.306241131 0.043767115 0.440090971 0.287586999 0.102762047 0.456555573 0.183642303 0.430849611
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 14
# 0 53 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 76 1
# 1 0 2
# 1 0 3
# 2 53 2
# 2 84 2
# 2 48 4
# 3 53 3
# 3 0 4
# 3 48 4
# 4 57 4