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166_5_39004052 Dupes Run TOTOPOL

Structure Data

Name

166_5_39004052

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

20.528

UC volume (Å³)

8768.363

avg. TD₁₀

889

Lattice Parameters

19.474

26.699

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 45 70 109 159 205 238 271 325 407 503 590
VS T1	3.6.4.8_{3}.6.8
CS T2	1 4 8 17 32 50 78 115 154 192 232 281 341 415 500 580
VS T2	3.4.4.10_{4}.6.8
CS T3	1 4 9 18 33 50 72 105 147 194 245 290 336 404 478 553
VS T3	3.4.8.8.8_{3}.10_{4}
CS T4	1 4 10 19 34 56 85 116 148 189 239 296 357 423 497 572
VS T4	4.4.6.8.6.10_{4}
CS T5	1 4 9 19 37 59 79 103 141 192 249 307 361 408 461 543
VS T5	4.4.4.8.10_{6}.14_{3}

Topological Spheres data

D_i	D_f	D_sf
7.32	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39004052_bgbmin.cif
# energy = 0.186847
#FD = 20.53 T-atoms/1000 Angstroms^3

_cell_length_a           19.4735
_cell_length_b           19.4735
_cell_length_c           26.6993
_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 0.37723 0.47046 0.01427
O O_11_1 0.43410 0.43410 0.00000
O O_11_2 0.43789 0.56211 0.03494
O O_12_1 0.30176 0.40781 0.05499
O O_13_1 0.47385 0.33479 0.03728
Si Si2 0.27203 0.30989 0.05280
O O_22_1 0.30664 0.30664 0.00000
O O_24_1 0.29402 0.27674 0.10355
O O_25_1 0.18449 0.24001 0.04198
Si Si3 0.50444 0.33321 0.09353
O O_33_1 0.58335 0.41665 0.10499
O O_33_2 0.52540 0.26270 0.09769
O O_34_1 0.22861 0.21483 0.19762
Si Si4 0.23799 0.19628 0.13940
O O_44_1 0.27273 0.13636 0.13611
O O_45_1 0.14898 0.14909 0.11883
Si Si5 0.14251 0.14471 0.05995
O O_55_1 0.04957 0.09914 0.04560
O O_55_2 0.18239 0.09120 0.04146

_iza_sc_Energy_eV_TO2 = 0.186847

_iza_sc_FrameworkDensity = 20.528365

_iza_sc_avgTD10 = 888.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 59 79 103 141 192 249 307 361 408 461 543 
1 4 9 18 33 50 72 105 147 194 245 290 336 404 478 553 
1 4 10 19 34 56 85 116 148 189 239 296 357 423 497 572 
1 4 8 17 32 50 78 115 154 192 232 281 341 415 500 580 
1 4 9 17 28 45 70 109 159 205 238 271 325 407 503 590

loop_
_iza_sc_VertexSymbols
4.4.4.8.10_{6}.14_{3}
3.4.8.8.8_{3}.10_{4}
4.4.6.8.6.10_{4}
3.4.4.10_{4}.6.8
3.6.4.8_{3}.6.8

#MMJT_TO_anneal_parms 49 19.473479562 26.699332401 0.377227387 0.470460661 0.014268886 0.272031803 0.309885720 0.052803527 0.504437751 0.333211437 0.093534180 0.237991008 0.196282962 0.139395661 0.142509396 0.144707774 0.059954649 0.434099004 0.562105458 0.034941761 0.301756724 0.407811169 0.054988061 0.473847535 0.334785519 0.037277598 0.306640756 0.294016317 0.276744330 0.103551723 0.184489275 0.240006280 0.041978231 0.416646972 0.104987761 0.262702229 0.097694205 0.228610945 0.214830051 0.197617625 0.136364157 0.136105751 0.148981106 0.149086898 0.118828102 0.099139632 0.045596922 0.091195165 0.041462967 0.186846575
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 37 2
# 2 20 3
# 3 37 3
# 3 0 4
# 4 35 4
# 4 37 4