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166_5_37886067 Dupes Run TOTOPOL

Structure Data

Name

166_5_37886067

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

23.223

UC volume (Å³)

7750.798

avg. TD₁₀

939

Lattice Parameters

19.094

24.549

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 85 124 160 196 244 301 357 416 485 558
VS T1	4.6_{3}.4.8_{2}.8.8
CS T2	1 4 10 21 39 63 87 113 154 209 260 300 345 412 493 572
VS T2	4.6.4.8.6_{2}.8
CS T3	1 4 9 18 34 58 89 125 163 199 236 287 356 430 496 555
VS T3	4.4.4.8_{2}.6.8
CS T4	1 4 8 15 31 55 83 114 149 194 246 295 344 406 481 555
VS T4	4.4.4.4.6.12
CS T5	1 4 10 21 37 60 92 127 161 198 244 301 365 428 488 555
VS T5	4.8.4.8_{3}.8.10

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_37886067_bgbmin.cif
# energy = 0.346526
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           19.0937
_cell_length_b           19.0937
_cell_length_c           24.5491
_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 0.42454 0.42315 0.05995
O O_11_1 0.38684 0.38684 0.00000
O O_11_2 0.51876 0.48124 0.04972
O O_12_1 0.38472 0.47821 0.08013
O O_13_1 0.42118 0.35525 0.10621
Si Si2 0.33522 0.52379 0.10087
O O_22_1 0.33333 0.52659 0.16667
O O_22_2 0.38447 0.61553 0.07923
O O_22_3 0.24282 0.48563 0.07829
Si Si3 0.35724 0.25840 0.10566
O O_33_1 0.38390 0.19195 0.12891
O O_34_1 0.36695 0.25234 0.04517
O O_35_1 0.26241 0.24386 0.12246
Si Si4 0.30800 0.21925 0.00000
O O_44_1 0.24444 0.24444 0.00000
O O_44_2 0.25139 0.12569 0.00528
O O_45_1 0.34790 0.24722 -0.06195
Si Si5 0.24920 0.32672 0.12770
O O_55_1 0.33333 0.39178 0.16667
O O_55_2 0.15616 0.31232 0.14934

_iza_sc_Energy_eV_TO2 = 0.346526

_iza_sc_FrameworkDensity = 23.223368

_iza_sc_avgTD10 = 937.600

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 85 124 160 196 244 301 357 416 485 558 
1 4 9 18 34 58 89 125 163 199 236 287 356 430 496 555 
1 4 10 21 39 63 87 113 154 209 260 300 345 412 493 572 
1 4 8 15 31 55 83 114 149 194 246 295 344 406 481 555 
1 4 10 21 37 60 92 127 161 198 244 301 365 428 488 555

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.8_{2}.8.8
4.4.4.8_{2}.6.8
4.6.4.8.6_{2}.8
4.4.4.4.6.12
4.8.4.8_{3}.8.10

#MMJT_TO_anneal_parms 48 19.093729750 24.549074241 0.424535957 0.423147165 0.059947935 0.335217279 0.523785918 0.100865576 0.357243157 0.258400140 0.105657847 0.308004947 0.219247929 0.000000038 0.249203615 0.326721341 0.127703740 0.386843429 0.481235470 0.049717678 0.384720804 0.478209035 0.080127373 0.421182347 0.355249991 0.106212226 0.526585445 0.615530044 0.079230024 0.485631146 0.078293558 0.191948468 0.128907992 0.366950185 0.252341455 0.045166881 0.262411848 0.243864690 0.122463802 0.244441040 0.125693728 0.005278342 0.347902291 0.247221911 -0.061946298 0.391780239 0.312323254 0.149344154 0.346525698
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 37 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 37 3
# 3 7 4
# 4 20 4
# 4 35 4