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166_5_58398864 Dupes Run TOTOPOL

Structure Data

Name

166_5_58398864

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

26.953

UC volume (Å³)

6678.428

avg. TD₁₀

942

Lattice Parameters

19.852

19.567

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542
VS T2	4.6_{2}.6.6_{2}.6.6_{2}

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_58398864_bgbmin.cif
# energy = 0.613392
#FD = 26.95 T-atoms/1000 Angstroms^3

_cell_length_a           19.8524
_cell_length_b           19.8524
_cell_length_c           19.5667
_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 0.29814 0.22253 0.04308
O O_11_1 0.29041 0.29041 0.00000
O O_11_2 0.32198 0.16099 0.00545
O O_12_1 0.20828 0.16643 0.05903
O O_13_1 0.35950 0.26635 0.10810
Si Si2 0.13774 0.13423 0.10689
O O_22_1 0.05498 0.10997 0.06994
O O_22_2 0.13259 0.06630 0.15584
O O_23_1 0.16889 0.20816 0.14357
Si Si3 0.25430 0.25871 0.16667
O O_34_1 0.40395 0.41190 0.14685
O O_35_1 0.46324 0.34737 0.09763
Si Si4 0.37804 0.46906 0.11089
O O_44_1 0.33333 0.49265 0.16667
O O_44_2 0.45594 0.54406 0.09248
O O_45_1 0.33152 0.44484 0.03772
Si Si5 0.50029 0.33412 0.02697
O O_55_1 0.58990 0.41010 0.01903
O O_55_2 0.50238 0.25119 0.02987

_iza_sc_Energy_eV_TO2 = 0.613392

_iza_sc_FrameworkDensity = 26.952563

_iza_sc_avgTD10 = 940.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542

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

#MMJT_TO_anneal_parms 49 19.852372392 19.566672760 0.298137224 0.222527271 0.043079130 0.137743121 0.134229235 0.106889493 0.254298592 0.258714788 0.166666059 0.378036155 0.469055809 0.110894907 0.500288716 0.334118076 0.026965835 0.290409737 0.160989010 0.005452553 0.208278247 0.166432110 0.059034095 0.359499048 0.266346883 0.108098073 0.109965823 0.069939509 0.066295585 0.155841450 0.168892107 0.208164349 0.143566715 0.403954692 0.411896273 0.146845088 0.463243620 0.347367472 0.097631543 0.492647829 0.544060277 0.092482662 0.331518964 0.444844271 0.037716345 0.410095708 0.019029977 0.251188697 0.029871897 0.613391549
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 37 1
# 1 0 2
# 2 20 3
# 2 20 4
# 3 20 3
# 3 34 3
# 3 7 4
# 4 34 4
# 4 37 4