Viewer

166_5_67260478 Dupes Run TOTOPOL

Structure Data

Name

166_5_67260478

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

22.373

UC volume (Å³)

8045.480

avg. TD₁₀

874

Lattice Parameters

24.941

14.935

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 56 84 113 146 192 248 308 381 455 531 611
VS T1	4.8_{4}.4.8_{7}.8_{3}.8_{6}
CS T2	1 4 9 16 26 41 64 97 137 181 229 282 341 408 487 578
VS T2	4.4.4.6.6.8_{4}
CS T3	1 4 10 21 36 53 77 117 158 191 241 313 384 447 521 613
VS T3	4.6.4.6_{2}.6_{2}.8_{3}
CS T4	1 4 9 18 31 48 69 95 136 192 246 294 352 426 510 591
VS T4	4.4.4.6.8_{2}.10
CS T5	1 4 9 19 36 56 77 105 146 195 245 298 362 445 531 606
VS T5	4.4.4.8_{6}.8_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
5.77	1.06	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_67260478_bgbmin.cif
# energy = 0.203543
#FD = 22.37 T-atoms/1000 Angstroms^3

_cell_length_a           24.9405
_cell_length_b           24.9405
_cell_length_c           14.9352
_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 0.33385 0.55657 0.06550
O O_11_1 0.33333 0.53662 0.16667
O O_11_2 0.40313 0.59687 0.03014
O O_11_3 0.29691 0.59382 0.05598
O O_12_1 0.49638 0.30176 -0.00542
Si Si2 0.49031 0.29998 0.10086
O O_22_1 0.52212 0.26106 0.14494
O O_23_1 0.42240 0.26220 0.11262
O O_24_1 0.50539 0.36857 0.13872
Si Si3 0.35915 0.24111 0.07319
O O_33_1 0.33333 0.25397 0.16667
O O_33_2 0.33183 0.16591 0.04929
O O_35_1 0.36495 0.28831 -0.01250
Si Si4 0.47428 0.40798 0.08752
O O_44_1 0.51802 0.48198 0.10853
O O_45_1 0.39848 0.38245 0.10794
O O_45_2 0.39745 0.47371 0.01914
Si Si5 0.35229 0.41061 0.07410
O O_55_1 0.33333 0.43041 0.16667

_iza_sc_Energy_eV_TO2 = 0.203543

_iza_sc_FrameworkDensity = 22.372737

_iza_sc_avgTD10 = 873.200

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 41 64 97 137 181 229 282 341 408 487 578 
1 4 9 18 31 48 69 95 136 192 246 294 352 426 510 591 
1 4 9 19 36 56 77 105 146 195 245 298 362 445 531 606 
1 4 10 21 36 53 77 117 158 191 241 313 384 447 521 613 
1 4 10 21 35 56 84 113 146 192 248 308 381 455 531 611

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8_{4}
4.4.4.6.8_{2}.10
4.4.4.8_{6}.8_{2}.8_{3}
4.6.4.6_{2}.6_{2}.8_{3}
4.8_{4}.4.8_{7}.8_{3}.8_{6}

#MMJT_TO_anneal_parms 48 24.940521096 14.935222856 0.333848529 0.556571333 0.065499748 0.490311670 0.299975178 0.100858945 0.359145249 0.241112627 0.073185610 0.474276085 0.407978679 0.087515641 0.352289594 0.410609983 0.074095006 0.536620061 0.596866008 0.030137538 0.593819961 0.055977397 0.496378133 0.301763065 -0.005424005 0.261061796 0.144939912 0.422404539 0.262202672 0.112619153 0.505394902 0.368571055 0.138718600 0.253968499 0.165912764 0.049287979 0.364951072 0.288306207 -0.012495706 0.481976868 0.108529212 0.398484369 0.382446144 0.107935392 0.397445814 0.473706983 0.019143677 0.430411272 0.203542606
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 37 1
# 1 0 2
# 1 0 3
# 2 20 2
# 2 37 2
# 2 7 4
# 3 34 3
# 3 0 4
# 3 7 4
# 4 20 4