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229_5_4611982 Dupes Run TOTOPOL

Structure Data

Name

229_5_4611982

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

22.838

UC volume (Å³)

21017.949

avg. TD₁₀

982

Lattice Parameters

27.597

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 60 89 123 158 200 254 317 379 440 513 597
VS T1	4.5_{2}.4.6_{2}.8_{2}.8_{2}
CS T2	1 4 10 21 37 59 87 120 160 205 255 311 373 444 522 605
VS T2	4.6.4.8.6.6
CS T3	1 4 11 23 40 64 93 125 162 209 269 336 395 450 516 592
VS T3	4.8_{4}.5.6.5.8_{3}
CS T4	1 4 12 26 44 66 94 130 174 223 273 326 387 459 538 621
VS T4	5_{2}.8.6.6.6.6
CS T5	1 4 10 20 35 58 87 119 156 200 248 304 372 444 513 584
VS T5	4.4.5.6.5.8

Topological Spheres data

D_i	D_f	D_sf
9.73	3.07	3.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_4611982_bgbmin.cif
# energy = 0.213126
#FD = 22.84 T-atoms/1000 Angstroms^3

_cell_length_a           27.5971
_cell_length_b           27.5971
_cell_length_c           27.5971
_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 0.44552 0.19142 0.05448
O O_11_1 0.44996 0.25000 0.05004
O O_11_2 0.45562 0.33364 0.00000
O O_12_1 0.39604 0.16159 0.04586
O O_13_1 0.44776 0.18883 0.11306
Si Si2 0.34500 0.13354 0.05533
O O_22_1 0.32040 0.12893 0.00000
O O_22_2 0.35460 0.07974 0.07974
O O_24_1 0.31285 0.16656 0.09715
Si Si3 0.34838 0.27959 0.08274
O O_33_1 0.37782 0.25000 0.12218
O O_33_2 0.31535 0.31535 0.11365
O O_34_1 0.31350 0.24438 0.04877
Si Si4 0.27667 0.20810 0.07765
O O_44_1 0.24143 0.24143 0.11377
O O_45_1 0.24181 0.17542 0.04591
Si Si5 0.20419 0.13043 0.05201
O O_55_1 0.19885 0.10339 0.00000
O O_55_2 0.15183 0.15183 0.06819
O O_55_3 0.22385 0.09257 0.09257

_iza_sc_Energy_eV_TO2 = 0.213126

_iza_sc_FrameworkDensity = 22.837633

_iza_sc_avgTD10 = 980.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 64 93 125 162 209 269 336 395 450 516 592 
1 4 12 26 44 66 94 130 174 223 273 326 387 459 538 621 
1 4 10 20 35 58 87 119 156 200 248 304 372 444 513 584 
1 4 10 21 38 60 89 123 158 200 254 317 379 440 513 597 
1 4 10 21 37 59 87 120 160 205 255 311 373 444 522 605

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.6.5.8_{3}
5_{2}.8.6.6.6.6
4.4.5.6.5.8
4.5_{2}.4.6_{2}.8_{2}.8_{2}
4.6.4.8.6.6

#MMJT_TO_anneal_parms 49 27.597096038 0.445519053 0.191421851 0.054480946 0.345002875 0.133537071 0.055330913 0.348382920 0.279589603 0.082735091 0.276673426 0.208103463 0.077651631 0.204185099 0.130429403 0.052014905 0.050044928 0.455618474 0.333641093 0.396044603 0.161594210 0.045863220 0.447759079 0.188832873 0.113059174 0.320402695 0.128926416 0.354602224 0.079737218 0.312845199 0.166557763 0.097151141 0.122183410 0.315352445 0.113654982 0.313495405 0.244378423 0.048774286 0.241432869 0.113772374 0.241810268 0.175419214 0.045914034 0.198853007 0.103390014 0.151827482 0.068192004 0.223852725 0.092571157 0.213125783
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 57 0
# 0 0 1
# 0 48 2
# 1 53 1
# 1 84 1
# 1 0 3
# 2 48 2
# 2 76 2
# 2 0 3
# 3 76 3
# 3 0 4
# 4 53 4
# 4 76 4
# 4 84 4