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166_5_74221169 Dupes Run TOTOPOL

Structure Data

Name

166_5_74221169

Type Code

MSO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.948

UC volume (Å³)

10029.154

avg. TD₁₀

823

Lattice Parameters

16.933

40.388

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 77 106 138 170 206 251 305 359 408 463
VS T1	4.6_{2}.4.6_{2}.6.6
CS T2	1 4 12 21 32 51 80 110 132 164 212 263 304 343 406 480
VS T2	6.6.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 21 37 55 75 101 136 175 211 250 300 358 414 468
VS T3	4.6.4.6_{2}.6.6

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_74221169_bgbmin.cif
# energy = 0.006538
#FD = 17.95 T-atoms/1000 Angstroms^3

_cell_length_a           16.9332
_cell_length_b           16.9332
_cell_length_c           40.3883
_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 0.33362 0.48317 0.04652
O O_11_1 0.40950 0.59050 0.04964
O O_11_2 0.23417 0.46835 0.05623
O O_12_1 0.35946 0.42467 0.07136
O O_13_1 0.44919 0.33143 -0.00882
Si Si2 0.36342 0.33587 0.08366
O O_23_1 0.40336 0.30036 0.05441
O O_24_1 0.42858 0.36307 0.11595
O O_25_1 0.26240 0.25541 0.09298
Si Si3 0.48607 0.33224 0.02828
O O_33_1 0.56564 0.43436 0.03757
O O_33_2 0.52603 0.26302 0.03010
Si Si4 0.48385 0.33171 0.14022
O O_44_1 0.59086 0.40914 0.14068
O O_44_2 0.47320 0.23660 0.12689
O O_45_1 0.44231 0.31721 0.17735
Si Si5 0.18662 0.18409 0.11833
O O_55_1 0.09583 0.19166 0.11486
O O_55_2 0.16291 0.08146 0.10919

_iza_sc_Energy_eV_TO2 = 0.006538

_iza_sc_FrameworkDensity = 17.947730

_iza_sc_avgTD10 = 821.800

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 55 75 101 136 175 211 250 300 358 414 468 
1 4 12 21 32 51 80 110 132 164 212 263 304 343 406 480 
1 4 10 20 34 53 77 106 138 170 206 251 305 359 408 463 
1 4 10 20 34 53 77 106 138 170 206 251 305 359 408 463 
1 4 10 21 37 55 75 101 136 175 211 250 300 358 414 468

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
6.6.6.6_{2}.6_{2}.6_{2}
4.6_{2}.4.6_{2}.6.6
4.6_{2}.4.6_{2}.6.6
4.6.4.6_{2}.6.6

#MMJT_TO_anneal_parms 51 16.933165226 40.388344535 0.333615027 0.483174387 0.046517666 0.363416610 0.335868177 0.083659016 0.486066098 0.332243757 0.028280252 0.483846029 0.331713886 0.140223316 0.186624515 0.184092274 0.118330173 0.590498823 0.049642243 0.468345038 0.056229929 0.359458704 0.424667360 0.071361524 0.449193026 0.331428167 -0.008822862 0.403364405 0.300360073 0.054410935 0.428583348 0.363066075 0.115951464 0.262402001 0.255409112 0.092979861 0.434360286 0.037567922 0.263015167 0.030103503 0.409139522 0.140678213 0.236599031 0.126888771 0.442309309 0.317205241 0.177354486 0.191658923 0.114860664 0.081455848 0.109192728 0.006537658
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 0 4
# 2 34 2
# 2 37 2
# 3 34 3
# 3 37 3
# 3 20 4
# 4 35 4
# 4 37 4