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225_6_288454 Dupes Run TOTOPOL

Structure Data

Name

225_6_288454

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

12.354

UC volume (Å³)

54394.274

avg. TD₁₀

530

Lattice Parameters

37.889

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 29 39 51 67 88 114 143 174 207 244 285 326
VS T1	4.4.5.6.6.10
CS T2	1 4 5 8 16 32 40 60 84 98 120 154 194 222 242 298
VS T2	4.4.4_{2}.4_{2}.4_{2}.4_{2}
CS T3	1 4 9 15 24 38 52 67 88 111 136 166 200 236 273 315
VS T3	4.4_{2}.5.12.9.10
CS T4	1 4 7 12 22 35 50 68 86 106 131 166 202 231 269 316
VS T4	4.4.4.4.4_{3}.10
CS T5	1 4 7 10 20 29 48 63 78 102 130 156 185 222 261 298
VS T5	4.4.4.4.4_{3}.5

Topological Spheres data

D_i	D_f	D_sf
18.87	7.69	7.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_225_6_288454_bgbmin.cif
# energy = 0.214344
#FD = 12.35 T-atoms/1000 Angstroms^3

_cell_length_a           37.8894
_cell_length_b           37.8894
_cell_length_c           37.8894
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24969 0.19151 0.13260
O O_11_1 0.28363 0.21637 0.12447
O O_11_2 0.21602 0.21602 0.14248
O O_11_3 0.25859 0.16550 0.16550
O O_12_1 0.24059 0.16794 0.09767
Si Si2 0.26183 0.13553 0.07917
O O_22_1 0.25154 0.09946 0.09946
O O_25_1 0.24905 0.13123 0.03689
O O_26_1 0.30505 0.14302 0.08481
Si Si3 0.34644 0.15356 0.00000
O O_35_1 0.30555 0.13923 0.00000
O O_36_1 0.35968 0.14032 0.03811
Si Si4 0.29401 0.20599 0.00000
O O_45_1 0.25385 0.19236 0.00000
O O_46_1 0.30730 0.19270 0.03900
Si Si5 0.26315 0.14812 0.00000
Si Si6 0.33281 0.16719 0.06275

_iza_sc_Energy_eV_TO2 = 0.214344

_iza_sc_FrameworkDensity = 12.354222

_iza_sc_avgTD10 = 528.857

loop_
_iza_sc_CoordinationSequence
1 4 10 19 29 39 51 67 88 114 143 174 207 244 285 326 
1 4 9 15 24 38 52 67 88 111 136 166 200 236 273 315 
1 4 5 8 16 32 40 60 84 98 120 154 194 222 242 298 
1 4 5 8 16 32 40 60 84 98 120 154 194 222 242 298 
1 4 7 12 22 35 50 68 86 106 131 166 202 231 269 316 
1 4 7 10 20 29 48 63 78 102 130 156 185 222 261 298

loop_
_iza_sc_VertexSymbols
4.4.5.6.6.10
4.4_{2}.5.12.9.10
4.4.4_{2}.4_{2}.4_{2}.4_{2}
4.4.4_{2}.4_{2}.4_{2}.4_{2}
4.4.4.4.4_{3}.10
4.4.4.4.4_{3}.5

#MMJT_TO_anneal_parms 38 37.889420087 0.249693376 0.191505612 0.132602970 0.261827288 0.135532655 0.079165232 0.153563138 0.205989508 0.263152837 0.148116445 0.167192489 0.062746829 0.216373182 0.124465649 0.216022487 0.142475970 0.258588989 0.165503984 0.240589140 0.167935870 0.097673381 0.251543507 0.099456188 0.249046264 0.131234863 0.036891163 0.305053800 0.143021964 0.084805509 0.305549501 0.139231832 0.140316375 0.038105369 0.253847541 0.192362980 0.192700184 0.038997760 0.214343700
# Graph Descriptor
# 225
# 6
# 0 0 6 6 10 11 
# 11
# 0 75 0
# 0 76 0
# 0 89 0
# 0 0 1
# 1 89 1
# 1 0 4
# 1 0 5
# 2 0 4
# 2 0 5
# 3 0 4
# 3 0 5