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69_4_8104410 Dupes Run TOTOPOL

Structure Data

Name

69_4_8104410

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

24.198

UC volume (Å³)

5289.588

avg. TD₁₀

1064

Lattice Parameters

11.983

20.861

21.161

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 38 65 97 136 186 241 292 349 426 508 579 658
VS T1	4.8.4.8_{2}.4.10_{2}
CS T2	1 4 9 19 35 57 89 129 174 226 284 348 418 490 567 656
VS T2	4.4.4.8_{3}.8.8_{3}
CS T3	1 4 9 18 34 58 90 129 173 225 288 353 414 484 574 670
VS T3	4.4.4.8_{2}.8.8_{4}
CS T4	1 4 10 22 41 68 103 142 186 237 295 359 425 499 584 671
VS T4	4.4.8.8_{2}.8.8_{3}

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_69_4_8104410_bgbmin.cif
# energy = 0.393086
#FD = 24.20 T-atoms/1000 Angstroms^3

_cell_length_a           11.9827
_cell_length_b           20.8609
_cell_length_c           21.1609
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19012 0.06453 0.31567
O O_11_1 0.25000 0.06690 0.25000
O O_11_2 0.11767 0.00000 0.32569
O O_12_1 0.12742 0.12774 0.33441
O O_13_1 0.30043 0.06323 0.35267
Si Si2 0.13286 0.19514 0.30072
O O_22_1 0.25000 0.19155 0.25000
O O_22_2 0.00000 0.19513 0.27162
O O_24_1 0.14200 0.24662 0.36196
Si Si3 0.12054 0.07176 0.09147
O O_33_1 0.12812 0.00000 0.05808
O O_33_2 0.00000 0.08403 0.12124
O O_34_1 0.17484 0.13928 0.06166
Si Si4 0.12694 0.21516 0.06813
O O_44_1 0.14517 0.25433 0.00000
O O_44_2 0.00000 0.20132 0.06736

_iza_sc_Energy_eV_TO2 = 0.393086

_iza_sc_FrameworkDensity = 24.198414

_iza_sc_avgTD10 = 1063.250

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 57 89 129 174 226 284 348 418 490 567 656 
1 4 10 22 41 68 103 142 186 237 295 359 425 499 584 671 
1 4 9 18 34 58 90 129 173 225 288 353 414 484 574 670 
1 4 9 19 38 65 97 136 186 241 292 349 426 508 579 658

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{3}
4.4.8.8_{2}.8.8_{3}
4.4.4.8_{2}.8.8_{4}
4.8.4.8_{2}.4.10_{2}

#MMJT_TO_anneal_parms 41 11.982691010 20.860938084 21.160935779 0.190122374 0.064531187 0.315668765 0.132863233 0.195135064 0.300718302 0.120541180 0.071764410 0.091468142 0.126942501 0.215161970 0.068134305 0.066903915 0.117668342 0.325694931 0.127417467 0.127737220 0.334412079 0.300430566 0.063226196 0.352671353 0.191546990 0.195130081 0.271616848 0.142000128 0.246619942 0.361959473 0.128123095 0.058075430 0.084033407 0.121236983 0.174843024 0.139282174 0.061659085 0.145169865 0.254327802 0.201320630 0.067364528 0.393086355
# Graph Descriptor
# 69
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 21 0
# 0 0 1
# 0 9 2
# 1 9 1
# 1 24 1
# 1 12 3
# 2 21 2
# 2 24 2
# 2 0 3
# 3 19 3
# 3 24 3