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229_5_5928082 Dupes Run TOTOPOL

Structure Data

Name

229_5_5928082

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.910

UC volume (Å³)

21907.342

avg. TD₁₀

928

Lattice Parameters

27.981

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
13.26	3.40	3.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_5928082_bgbmin.cif
# energy = 0.227787
#FD = 21.91 T-atoms/1000 Angstroms^3

_cell_length_a           27.9810
_cell_length_b           27.9810
_cell_length_c           27.9810
_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 0.32523 0.21010 0.13095
O O_11_1 0.32632 0.25000 0.17368
O O_11_2 0.33867 0.15706 0.15706
O O_12_1 0.27481 0.20745 0.10271
O O_13_1 0.35751 0.23314 0.08562
Si Si2 0.25520 0.18943 0.04948
O O_22_1 0.27861 0.21238 0.00000
O O_22_2 0.19799 0.19799 0.04862
O O_24_1 0.26639 0.13494 0.04688
Si Si3 0.36403 0.28564 0.05533
O O_33_1 0.35578 0.27305 0.00000
O O_33_2 0.32160 0.32160 0.07115
O O_35_1 0.44109 0.18593 0.08400
Si Si4 0.31991 0.11486 0.04301
O O_44_1 0.32584 0.07733 0.00000
O O_44_2 0.32809 0.09039 0.09039
O O_45_1 0.36318 0.15111 0.04565
Si Si5 0.41966 0.13882 0.05530
O O_55_1 0.44228 0.13258 0.00000
O O_55_2 0.42542 0.08976 0.08976

_iza_sc_Energy_eV_TO2 = 0.227787

_iza_sc_FrameworkDensity = 21.910352

_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 27.981047098 0.325231035 0.210104971 0.130950008 0.255197836 0.189429304 0.049483397 0.364026961 0.285635399 0.055332003 0.319911462 0.114857226 0.043009698 0.419656776 0.138819901 0.055295252 0.173678827 0.338673068 0.157058628 0.274814534 0.207448135 0.102708257 0.357506276 0.233135452 0.085619942 0.278613939 0.212375586 0.197993398 0.048619937 0.266386274 0.134935729 0.046877848 0.355784203 0.273049544 0.321603306 0.071152345 0.441089771 0.185925681 0.083996590 0.325835473 0.077325403 0.328094540 0.090385266 0.363177774 0.151109328 0.045645208 0.442276316 0.132584673 0.425424971 0.089759470 0.227786546
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 84 0
# 0 0 1
# 0 0 2
# 1 53 1
# 1 76 1
# 1 0 3
# 2 53 2
# 2 76 2
# 2 48 4
# 3 53 3
# 3 84 3
# 3 0 4
# 4 53 4
# 4 84 4