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166_5_22622904 Dupes Run TOTOPOL

Structure Data

Name

166_5_22622904

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

21.830

UC volume (Å³)

8245.516

avg. TD₁₀

851

Lattice Parameters

24.958

15.285

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 55 79 110 149 193 240 292 349 417 491 567
VS T1	4.5_{2}.6.12_{20}.6.12_{21}
CS T2	1 4 10 19 31 52 81 113 148 184 236 301 351 407 493 575
VS T2	4.5.4.6.5.12
CS T3	1 4 9 17 29 48 73 104 143 181 223 280 344 411 489 562
VS T3	4.4.4.6.6_{2}.12_{6}
CS T4	1 4 8 12 19 35 61 92 127 169 218 269 322 387 467 552
VS T4	4.4.4.6.4.6_{2}
CS T5	1 4 9 17 31 53 83 113 146 192 243 293 356 429 497 569
VS T5	4.4.4.6.12.24_{4}

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_166_5_22622904_bgbmin.cif
# energy = 0.737553
#FD = 21.83 T-atoms/1000 Angstroms^3

_cell_length_a           24.9579
_cell_length_b           24.9579
_cell_length_c           15.2852
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28562 0.32916 0.09001
O O_11_1 0.30872 0.30872 0.00000
O O_11_2 0.33333 0.33924 0.16667
O O_12_1 0.22266 0.27529 0.12193
O O_13_1 0.39436 0.44888 0.24562
Si Si2 0.17006 0.22313 0.07227
O O_22_1 0.20289 0.20289 0.00000
O O_22_2 0.12081 0.24163 0.03207
O O_24_1 0.13898 0.17137 0.14219
Si Si3 0.38351 0.48861 0.16667
O O_33_1 0.43527 0.56473 0.18271
O O_35_1 0.42608 0.46534 0.12498
O O_35_2 0.33896 0.46455 0.08248
Si Si4 0.10485 0.10397 0.10643
O O_44_1 0.10220 0.10220 0.00000
O O_44_2 0.03561 0.07121 0.14448
O O_44_3 0.14072 0.07036 0.14234
Si Si5 0.40473 0.47038 0.03857
O O_55_1 0.41152 0.41152 0.00000
O O_55_2 0.45939 0.54061 0.00460

_iza_sc_Energy_eV_TO2 = 0.737553

_iza_sc_FrameworkDensity = 21.830017

_iza_sc_avgTD10 = 849.800

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 55 79 110 149 193 240 292 349 417 491 567 
1 4 9 17 29 48 73 104 143 181 223 280 344 411 489 562 
1 4 10 19 31 52 81 113 148 184 236 301 351 407 493 575 
1 4 8 12 19 35 61 92 127 169 218 269 322 387 467 552 
1 4 9 17 31 53 83 113 146 192 243 293 356 429 497 569

loop_
_iza_sc_VertexSymbols
4.5_{2}.6.12_{20}.6.12_{21}
4.4.4.6.6_{2}.12_{6}
4.5.4.6.5.12
4.4.4.6.4.6_{2}
4.4.4.6.12.24_{4}

#MMJT_TO_anneal_parms 47 24.957942148 15.285169247 0.285616837 0.329159129 0.090011359 0.170059411 0.223126964 0.072272546 0.383507818 0.488606916 0.166665482 0.104848851 0.103973293 0.106428879 0.404729001 0.470381375 0.038568592 0.308723343 0.339239109 0.222659142 0.275289600 0.121927953 0.394364593 0.448879541 0.245615454 0.202887206 0.241625324 0.032067157 0.138976823 0.171368057 0.142185645 0.564732825 0.182713978 0.426075018 0.465335013 0.124980925 0.338964527 0.464554242 0.082477201 0.102200028 0.071211949 0.144481278 0.070361299 0.142335364 0.411518514 0.540606541 0.004600439 0.737553122
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 20 0
# 0 0 1
# 0 20 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 4
# 2 20 4
# 3 7 3
# 3 35 3
# 3 37 3
# 4 7 4
# 4 34 4