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166_5_30397263 Dupes Run TOTOPOL

Structure Data

Name

166_5_30397263

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

23.576

UC volume (Å³)

7634.848

avg. TD₁₀

948

Lattice Parameters

15.170

38.308

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 56 81 113 155 204 257 316 388 468 546 619
VS T1	4.6.4.6.6.8
CS T2	1 4 10 22 42 68 96 127 167 219 280 344 406 468 539 624
VS T2	4.6.4.6.6.8_{4}
CS T3	1 4 8 15 29 52 83 114 145 186 245 321 399 469 530 595
VS T3	4.4.4.4.6.8
CS T4	1 4 10 20 36 60 88 118 151 193 252 326 406 476 534 599
VS T4	4.6.4.6.6.8
CS T5	1 4 11 24 39 52 76 117 163 207 254 304 361 443 544 640
VS T5	4.6.6.8_{5}.6.8_{5}

Topological Spheres data

D_i	D_f	D_sf
8.58	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_30397263_bgbmin.cif
# energy = 0.238135
#FD = 23.58 T-atoms/1000 Angstroms^3

_cell_length_a           15.1701
_cell_length_b           15.1701
_cell_length_c           38.3083
_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 0.33742 0.46243 0.01283
O O_11_1 0.40717 0.40717 0.00000
O O_11_2 0.41638 0.58362 0.01932
O O_11_3 0.22235 0.44471 -0.00283
O O_12_1 0.30314 0.40612 0.04815
Si Si2 0.28066 0.29002 0.04118
O O_22_1 0.24457 0.24457 0.00000
O O_23_1 0.37768 0.28448 0.05448
O O_24_1 0.19923 0.23002 0.06955
Si Si3 0.46932 0.33463 0.08220
O O_33_1 0.56113 0.43887 0.06603
O O_33_2 0.50966 0.25483 0.08907
O O_35_1 0.43023 0.36080 0.11905
Si Si4 0.17968 0.18378 0.10789
O O_44_1 0.05804 0.11608 0.11217
O O_44_2 0.23248 0.11624 0.10865
O O_45_1 0.44318 0.36976 0.19149
Si Si5 0.47551 0.33849 0.15432
O O_55_1 0.59849 0.40151 0.15097
O O_55_2 0.43664 0.21832 0.15515

_iza_sc_Energy_eV_TO2 = 0.238135

_iza_sc_FrameworkDensity = 23.576054

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 68 96 127 167 219 280 344 406 468 539 624 
1 4 11 24 39 52 76 117 163 207 254 304 361 443 544 640 
1 4 10 20 36 60 88 118 151 193 252 326 406 476 534 599 
1 4 10 20 35 56 81 113 155 204 257 316 388 468 546 619 
1 4 8 15 29 52 83 114 145 186 245 321 399 469 530 595

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{4}
4.6.6.8_{5}.6.8_{5}
4.6.4.6.6.8
4.6.4.6.6.8
4.4.4.4.6.8

#MMJT_TO_anneal_parms 50 15.170118943 38.308290838 0.337423191 0.462433100 0.012832099 0.280660633 0.290016958 0.041178095 0.469316943 0.334625733 0.082201742 0.179682432 0.183775443 0.107887640 0.475507108 0.338490615 0.154322446 0.407170847 0.583619758 0.019316880 0.444709692 -0.002833414 0.303142463 0.406121367 0.048150956 0.244569784 0.377678615 0.284481070 0.054478466 0.199226395 0.230015287 0.069547162 0.438869517 0.066032550 0.254828706 0.089069335 0.430226959 0.360798960 0.119049560 0.116083601 0.112168149 0.116238454 0.108650883 0.443178592 0.369762446 0.191486361 0.401507384 0.150971046 0.218321825 0.155150290 0.238135135
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 7 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 4
# 3 35 3
# 3 37 3
# 3 20 4
# 4 34 4
# 4 37 4